(1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine

C24H31N3 — CID 145086693

About (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine

(1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine (PubChem CID 145086693) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
• PubChem CID: 145086693
• Molecular Formula: C24H31N3
• Molecular Weight: 361.53 g/mol
• Exact Mass: 361.25
• IUPAC Name: (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
• SMILES: C=C/C(=C\N(C)C)c1cccc(C(=C)/N=C(C)\C(=C/C)C(=C\C)\C=N\C)c1
• InChI: InChI=1S/C24H31N3/c1-9-20(16-25-6)24(11-3)19(5)26-18(4)22-13-12-14-23(15-22)21(10-2)17-27(7)8/h9-17H,2,4H2,1,3,5-8H3/b20-9+,21-17+,24-11+,25-16+,26-19+
• InChIKey: SIJXEYZKUZMRQC-SXSUJRMOSA-N
• XLogP: 5.80
• TPSA: 27.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?

The IUPAC name of (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine (CID 145086693) is (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine.

What is the SMILES notation for (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?

The canonical SMILES for (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine is C=C/C(=C\N(C)C)c1cccc(C(=C)/N=C(C)\C(=C/C)C(=C\C)\C=N\C)c1.

What is the InChIKey of (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?

The InChIKey is SIJXEYZKUZMRQC-SXSUJRMOSA-N. The full InChI is InChI=1S/C24H31N3/c1-9-20(16-25-6)24(11-3)19(5)26-18(4)22-13-12-14-23(15-22)21(10-2)17-27(7)8/h9-17H,2,4H2,1,3,5-8H3/b20-9+,21-17+,24-11+,25-16+,26-19+.

What are the key properties of (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?

(1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine has a molecular weight of 361.53 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 145086693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).