(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine

C21H26N2 — CID 146656237

IUPAC(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(/C(C=C)=C/C=C)C(/C=C\C=N\C)=C/C
InChIInChI=1S/C21H26N2/c1-7-12-16-21(15-9-3)23(19(10-4)14-8-2)20(11-5)17-13-18-22-6/h7-18H,1-4H2,5-6H3/b16-12-,17-13-,19-14+,20-11+,21-15+,22-18+
InChIKeyVCIRWQQGYXNVQS-BELDLUFLSA-N
MW306.45 g/mol
LogP5.52
Rot. Bonds10

About (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine

(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine (PubChem CID 146656237) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine
PubChem CID146656237
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(/C(C=C)=C/C=C)C(/C=C\C=N\C)=C/C
InChIInChI=1S/C21H26N2/c1-7-12-16-21(15-9-3)23(19(10-4)14-8-2)20(11-5)17-13-18-22-6/h7-18H,1-4H2,5-6H3/b16-12-,17-13-,19-14+,20-11+,21-15+,22-18+
InChIKeyVCIRWQQGYXNVQS-BELDLUFLSA-N
XLogP5.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine?
The IUPAC name of (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine (CID 146656237) is (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine?
The canonical SMILES for (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine is C=C/C=C\C(=C/C=C)N(/C(C=C)=C/C=C)C(/C=C\C=N\C)=C/C.
What is the InChIKey of (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine?
The InChIKey is VCIRWQQGYXNVQS-BELDLUFLSA-N. The full InChI is InChI=1S/C21H26N2/c1-7-12-16-21(15-9-3)23(19(10-4)14-8-2)20(11-5)17-13-18-22-6/h7-18H,1-4H2,5-6H3/b16-12-,17-13-,19-14+,20-11+,21-15+,22-18+.
What are the key properties of (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine?
(3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine has a molecular weight of 306.45 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E,4Z)-6-methyliminohexa-2,4-dien-3-yl]octa-1,3,5,7-tetraen-4-amine is sourced from PubChem (CID 146656237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).