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

C28H42N4 — CID 176691472

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

(2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine (PubChem CID 176691472) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine
• PubChem CID: 176691472
• Molecular Formula: C28H42N4
• Molecular Weight: 434.67 g/mol
• Exact Mass: 434.34
• IUPAC Name: (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine
• SMILES: C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCNCC2)C(C)=C/C1=C\CC
• InChI: InChI=1S/C28H42N4/c1-7-11-24-19-23(6)25(20-27(24)30-14-8-2)21-31-26(10-4)28(13-12-22(5)9-3)32-17-15-29-16-18-32/h8,10-14,19-20,29,31H,7,9,15-18,21H2,1-6H3/b14-8-,22-12+,24-11+,26-10+,28-13+,30-27+
• InChIKey: OLUSYDFXJPCWEQ-NSTXHRSTSA-N
• XLogP: 5.82
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.67
LogP ≤ 5	5.82
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,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine?

The IUPAC name of (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine (CID 176691472) is (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine.

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

The canonical SMILES for (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCNCC2)C(C)=C/C1=C\CC.

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

The InChIKey is OLUSYDFXJPCWEQ-NSTXHRSTSA-N. The full InChI is InChI=1S/C28H42N4/c1-7-11-24-19-23(6)25(20-27(24)30-14-8-2)21-31-26(10-4)28(13-12-22(5)9-3)32-17-15-29-16-18-32/h8,10-14,19-20,29,31H,7,9,15-18,21H2,1-6H3/b14-8-,22-12+,24-11+,26-10+,28-13+,30-27+.

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

(2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine has a molecular weight of 434.67 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E)-7-methyl-N-[[(4E)-6-methyl-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine is sourced from PubChem (CID 176691472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).