(2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine

C27H40N4 — CID 168937042

About (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine

(2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine (PubChem CID 168937042) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine
• PubChem CID: 168937042
• Molecular Formula: C27H40N4
• Molecular Weight: 420.65 g/mol
• Exact Mass: 420.33
• IUPAC Name: (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine
• SMILES: C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(C)C)N2CCCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C27H40N4/c1-6-10-24-13-12-23(20-26(24)29-15-7-2)21-30-25(8-3)27(14-11-22(4)5)31-18-9-16-28-17-19-31/h7-8,10-15,20,28,30H,6,9,16-19,21H2,1-5H3/b15-7-,24-10+,25-8+,27-14+,29-26+
• InChIKey: ZORPTRXYIJDUQE-OXVFUBPUSA-N
• XLogP: 5.43
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.65
LogP ≤ 5	5.43
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 (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine?

The IUPAC name of (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine (CID 168937042) is (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine.

What is the SMILES notation for (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine?

The canonical SMILES for (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(C)C)N2CCCNCC2)C=C/C1=C\CC.

What is the InChIKey of (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine?

The InChIKey is ZORPTRXYIJDUQE-OXVFUBPUSA-N. The full InChI is InChI=1S/C27H40N4/c1-6-10-24-13-12-23(20-26(24)29-15-7-2)21-30-25(8-3)27(14-11-22(4)5)31-18-9-16-28-17-19-31/h7-8,10-15,20,28,30H,6,9,16-19,21H2,1-5H3/b15-7-,24-10+,25-8+,27-14+,29-26+.

What are the key properties of (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine?

(2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine has a molecular weight of 420.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine is sourced from PubChem (CID 168937042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).