N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine

C24H38N4 — CID 174064500

About N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine

N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine (PubChem CID 174064500) has the molecular formula C24H38N4 and a molecular weight of 382.60 g/mol. Its IUPAC name is N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine.

Molecular Properties

• Compound Name: N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine
• PubChem CID: 174064500
• Molecular Formula: C24H38N4
• Molecular Weight: 382.60 g/mol
• Exact Mass: 382.31
• IUPAC Name: N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine
• SMILES: C=C(N)C(=C)C(=N/C(NC1CCCCC1)=C(\C)CC)/C(=C\C)C(=CC)/C=N/C
• InChI: InChI=1S/C24H38N4/c1-8-17(4)24(27-21-14-12-11-13-15-21)28-23(18(5)19(6)25)22(10-3)20(9-2)16-26-7/h9-10,16,21,27H,5-6,8,11-15,25H2,1-4,7H3/b20-9?,22-10-,24-17+,26-16+,28-23?
• InChIKey: PCICGAAUQCVGOM-GJBWAMENSA-N
• XLogP: 5.61
• TPSA: 62.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine?

The IUPAC name of N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine (CID 174064500) is N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine.

What is the SMILES notation for N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine?

The canonical SMILES for N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine is C=C(N)C(=C)C(=N/C(NC1CCCCC1)=C(\C)CC)/C(=C\C)C(=CC)/C=N/C.

What is the InChIKey of N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine?

The InChIKey is PCICGAAUQCVGOM-GJBWAMENSA-N. The full InChI is InChI=1S/C24H38N4/c1-8-17(4)24(27-21-14-12-11-13-15-21)28-23(18(5)19(6)25)22(10-3)20(9-2)16-26-7/h9-10,16,21,27H,5-6,8,11-15,25H2,1-4,7H3/b20-9?,22-10-,24-17+,26-16+,28-23?.

What are the key properties of N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine?

N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine has a molecular weight of 382.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[[(5Z)-2-amino-5-ethylidene-3-methylidene-6-(methyliminomethyl)octa-1,6-dien-4-ylidene]amino]-2-methylbut-1-enyl]cyclohexanamine is sourced from PubChem (CID 174064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).