N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine

C24H36N4 — CID 143342967

About N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine

N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine (PubChem CID 143342967) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine
• PubChem CID: 143342967
• Molecular Formula: C24H36N4
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.29
• IUPAC Name: N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine
• SMILES: C=C(C)CCC1=C(NC)CC=C(CNC(=C)C(=C)/C(CN=C(C)C)=N/C)C=C1
• InChI: InChI=1S/C24H36N4/c1-17(2)9-12-22-13-10-21(11-14-23(22)25-7)15-28-20(6)19(5)24(26-8)16-27-18(3)4/h10-11,13,25,28H,1,5-6,9,12,14-16H2,2-4,7-8H3/b26-24+
• InChIKey: DIXVQYFOIUPRFE-SHHOIMCASA-N
• XLogP: 4.91
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine?

The IUPAC name of N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine (CID 143342967) is N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine.

What is the SMILES notation for N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine?

The canonical SMILES for N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine is C=C(C)CCC1=C(NC)CC=C(CNC(=C)C(=C)/C(CN=C(C)C)=N/C)C=C1.

What is the InChIKey of N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine?

The InChIKey is DIXVQYFOIUPRFE-SHHOIMCASA-N. The full InChI is InChI=1S/C24H36N4/c1-17(2)9-12-22-13-10-21(11-14-23(22)25-7)15-28-20(6)19(5)24(26-8)16-27-18(3)4/h10-11,13,25,28H,1,5-6,9,12,14-16H2,2-4,7-8H3/b26-24+.

What are the key properties of N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine?

N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine has a molecular weight of 380.58 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-(3-methylbut-3-enyl)-5-[[[3-methylidene-4-methylimino-5-(propan-2-ylideneamino)pent-1-en-2-yl]amino]methyl]cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143342967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).