(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine

C21H34N2 — CID 142583824

IUPAC(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine
SMILESC=C/C(=C/C)C(=CCC(/C=N/C(C)CC)=C(C)C)/C=C(\C)NC
InChIInChI=1S/C21H34N2/c1-9-17(6)23-15-21(16(4)5)13-12-20(14-18(7)22-8)19(10-2)11-3/h10-12,14-15,17,22H,2,9,13H2,1,3-8H3/b18-14+,19-11-,20-12-,23-15+
InChIKeyKSRPDDMWCKZLKK-VPIHYJDLSA-N
MW314.52 g/mol
LogP5.76
Rot. Bonds9

About (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine

(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine (PubChem CID 142583824) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine
PubChem CID142583824
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine
SMILESC=C/C(=C/C)C(=CCC(/C=N/C(C)CC)=C(C)C)/C=C(\C)NC
InChIInChI=1S/C21H34N2/c1-9-17(6)23-15-21(16(4)5)13-12-20(14-18(7)22-8)19(10-2)11-3/h10-12,14-15,17,22H,2,9,13H2,1,3-8H3/b18-14+,19-11-,20-12-,23-15+
InChIKeyKSRPDDMWCKZLKK-VPIHYJDLSA-N
XLogP5.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4E,6E)-N-[(2E,3E)-2-ethylidene-4-[(2-methylprop-2-enylideneamino)methyl]hexa-3,5-dienyl]-7-fluoro-3,6-dimethylnona-1,4,6,8-tetraen-4-amine
CID 134187539
3-[[(3E,5E)-9-fluoro-3,5,9-trimethyldeca-3,5-dien-2-yl]iminomethyl]-N,2-dimethyl-1,4-dihydropyridin-4-amine
CID 137247884
(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
CID 174097133
[4,5,6,7,8,9,10-Heptamethyl-13-(methylamino)trideca-2,4,6,8,10,12-hexaenylidene]-methylazanium
CID 59952370
[(2Z)-2,3-dimethyl-7-(methylamino)hepta-2,4,6-trienylidene]-propan-2-ylazanium
CID 59970359
2-(cyclohexa-1,5-dien-1-ylmethylideneamino)-N-methylcyclohexa-1,5-dien-1-amine
CID 70856836
(3Z)-N-methyl-3-(2-methyl-2H-pyridin-3-ylidene)prop-1-en-2-amine
CID 129144728
(3Z)-5,6-bis(ethenyl)-N-methyl-4-(methyliminomethyl)octa-1,3,5,7-tetraen-3-amine
CID 132046352
(2E,4E,6Z)-3-methanimidoyl-N-methylocta-2,4,6-trien-4-amine
CID 132064933
(3Z,5E,9E)-8-[(Z)-4-(butan-2-ylamino)but-2-en-2-yl]imino-N-ethyl-6-methylundeca-1,3,5,9-tetraen-2-amine
CID 132185571
(3E)-2-methanimidoyl-N-propan-2-ylpenta-1,3-dien-3-amine
CID 134473203
(3E)-2-methanimidoyl-N-propan-2-ylhexa-1,3-dien-3-amine
CID 134473261

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine?
The IUPAC name of (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine (CID 142583824) is (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine.
What is the SMILES notation for (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine?
The canonical SMILES for (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine is C=C/C(=C/C)C(=CCC(/C=N/C(C)CC)=C(C)C)/C=C(\C)NC.
What is the InChIKey of (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine?
The InChIKey is KSRPDDMWCKZLKK-VPIHYJDLSA-N. The full InChI is InChI=1S/C21H34N2/c1-9-17(6)23-15-21(16(4)5)13-12-20(14-18(7)22-8)19(10-2)11-3/h10-12,14-15,17,22H,2,9,13H2,1,3-8H3/b18-14+,19-11-,20-12-,23-15+.
What are the key properties of (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine?
(2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine has a molecular weight of 314.52 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-7-(butan-2-yliminomethyl)-N,8-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]nona-2,4,7-trien-2-amine is sourced from PubChem (CID 142583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).