(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine

C21H32N2 — CID 174162741

IUPAC(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine
SMILESC=CCCC(C(=C)C)N(C)C(=C)C(=C/C=C\C)/C(C=C)=N/CC
InChIInChI=1S/C21H32N2/c1-9-13-15-19(20(11-3)22-12-4)18(7)23(8)21(17(5)6)16-14-10-2/h9-11,13,15,21H,2-3,5,7,12,14,16H2,1,4,6,8H3/b13-9-,19-15-,22-20+
InChIKeyOSGFGDXBUACHQW-VPXYAQSUSA-N
MW312.50 g/mol
LogP5.49
Rot. Bonds11

About (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine

(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine (PubChem CID 174162741) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine
PubChem CID174162741
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine
SMILESC=CCCC(C(=C)C)N(C)C(=C)C(=C/C=C\C)/C(C=C)=N/CC
InChIInChI=1S/C21H32N2/c1-9-13-15-19(20(11-3)22-12-4)18(7)23(8)21(17(5)6)16-14-10-2/h9-11,13,15,21H,2-3,5,7,12,14,16H2,1,4,6,8H3/b13-9-,19-15-,22-20+
InChIKeyOSGFGDXBUACHQW-VPXYAQSUSA-N
XLogP5.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine (CID 174162741) is (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine is C=CCCC(C(=C)C)N(C)C(=C)C(=C/C=C\C)/C(C=C)=N/CC.
What is the InChIKey of (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine?
The InChIKey is OSGFGDXBUACHQW-VPXYAQSUSA-N. The full InChI is InChI=1S/C21H32N2/c1-9-13-15-19(20(11-3)22-12-4)18(7)23(8)21(17(5)6)16-14-10-2/h9-11,13,15,21H,2-3,5,7,12,14,16H2,1,4,6,8H3/b13-9-,19-15-,22-20+.
What are the key properties of (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine?
(3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine has a molecular weight of 312.50 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-(C-ethenyl-N-ethylcarbonimidoyl)-N-methyl-N-(2-methylhepta-1,6-dien-3-yl)hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 174162741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).