(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine

C23H36N4 — CID 137257099

IUPAC(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
SMILESC=C/N=C1\C=CC(C(=C)/C=C\C(=C/CC)N(CC)CCCC)N/C(=N/C)C1
InChIInChI=1S/C23H36N4/c1-7-11-17-27(10-4)21(12-8-2)15-13-19(5)22-16-14-20(25-9-3)18-23(24-6)26-22/h9,12-16,22H,3,5,7-8,10-11,17-18H2,1-2,4,6H3,(H,24,26)/b15-13-,21-12+,25-20+
InChIKeyUAGALGXHRJDGEZ-ZJSVIAFPSA-N
MW368.57 g/mol
LogP5.05
Rot. Bonds10

About (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine

(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine (PubChem CID 137257099) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
PubChem CID137257099
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
SMILESC=C/N=C1\C=CC(C(=C)/C=C\C(=C/CC)N(CC)CCCC)N/C(=N/C)C1
InChIInChI=1S/C23H36N4/c1-7-11-17-27(10-4)21(12-8-2)15-13-19(5)22-16-14-20(25-9-3)18-23(24-6)26-22/h9,12-16,22H,3,5,7-8,10-11,17-18H2,1-2,4,6H3,(H,24,26)/b15-13-,21-12+,25-20+
InChIKeyUAGALGXHRJDGEZ-ZJSVIAFPSA-N
XLogP5.05
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine?
The IUPAC name of (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine (CID 137257099) is (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine.
What is the SMILES notation for (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine?
The canonical SMILES for (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine is C=C/N=C1\C=CC(C(=C)/C=C\C(=C/CC)N(CC)CCCC)N/C(=N/C)C1.
What is the InChIKey of (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine?
The InChIKey is UAGALGXHRJDGEZ-ZJSVIAFPSA-N. The full InChI is InChI=1S/C23H36N4/c1-7-11-17-27(10-4)21(12-8-2)15-13-19(5)22-16-14-20(25-9-3)18-23(24-6)26-22/h9,12-16,22H,3,5,7-8,10-11,17-18H2,1-2,4,6H3,(H,24,26)/b15-13-,21-12+,25-20+.
What are the key properties of (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine?
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine has a molecular weight of 368.57 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine is sourced from PubChem (CID 137257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).