ZINC03168556,,, Properties Computed from Structure:Molecular Weight3

[Synonyms]
ZINC03168556


Properties Computed from Structure:Molecular Weight308.41912 [g/mol]Molecular FormulaC16H28N4O2+2H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count2Exact Mass308.221226MonoIsotopic Mass308.221226Topological Polar Surface Area49.5Heavy Atom Count22Formal Charge2Complexity435Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(1S,
3S)-2-methylidene-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopropyl]-(4-
methylpiperazin-4-ium-1-yl)methanone
Canonical SMILES: C[NH+]1CCN(CC1)C(=O)C2C(C2=C)C(=O)N3CC[NH+](CC3)C
Isomeric SMILES: C[NH+]1CCN(CC1)C(=O)[C@H]2[C@@H](C2=C)C(=O)N3CC[NH+](CC3)C
InChI: InChI=1/C16H26N4O2/c1-12-13(15(21)19-8-4-17(2)5-9-19)14(12)16(22)20-10-
6-18(3)7-11-20/h13-14H,1,4-11H2,2-3H3/p+2/t13-,
14-/m1/s1/fC16H28N4O2/h17-18H/q+2


Compound Info:CID: 2309130  Create Date: 2005-07-15Parent CID: 2309131
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 15 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29995847 - External ID: 1726417
   ZINC ( 1 )
SID: 2722624 - External ID: ZINC03168556

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2722624 - External ID: ZINC03168556

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2309130Molecular Weight308.41912 [g/mol]Molecular FormulaC16H28N4O2+2H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	308.41912 [g/mol]
Molecular Formula	C16H28N4O2+2
H-Bond Donor	2
H-Bond Acceptor	2
Rotatable Bond Count	2
Exact Mass	308.221226
MonoIsotopic Mass	308.221226
Topological Polar Surface Area	49.5
Heavy Atom Count	22
Formal Charge	2
Complexity	435
Isotope Atom Count	0
Defined Atom StereoCenter Count	2
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: [(1S,
3S)-2-methylidene-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopropyl]-(4-
methylpiperazin-4-ium-1-yl)methanone
Canonical SMILES: C[NH+]1CCN(CC1)C(=O)C2C(C2=C)C(=O)N3CC[NH+](CC3)C
Isomeric SMILES: C[NH+]1CCN(CC1)C(=O)[C@H]2[C@@H](C2=C)C(=O)N3CC[NH+](CC3)C
InChI: InChI=1/C16H26N4O2/c1-12-13(15(21)19-8-4-17(2)5-9-19)14(12)16(22)20-10-
6-18(3)7-11-20/h13-14H,1,4-11H2,2-3H3/p+2/t13-,
14-/m1/s1/fC16H28N4O2/h17-18H/q+2