(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide

C42H78N4O2 — CID 88945231

About (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide (PubChem CID 88945231) has the molecular formula C42H78N4O2 and a molecular weight of 671.11 g/mol. Its IUPAC name is (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
• PubChem CID: 88945231
• Molecular Formula: C42H78N4O2
• Molecular Weight: 671.11 g/mol
• Exact Mass: 670.61
• IUPAC Name: (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C/C(=C/N)NC)C(=O)NCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C42H78N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-42(48)40(37-39(38-43)44-3)46-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,38,40,44H,4-12,14,16-17,22-37,43H2,1-3H3,(H,45,48)(H,46,47)/b15-13-,20-18-,21-19-,39-38-
• InChIKey: SHRXPGVDJLFBBX-ITQWJWMZSA-N
• XLogP: 10.85
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.11
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide (CID 88945231) is (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C/C(=C/N)NC)C(=O)NCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?

The InChIKey is SHRXPGVDJLFBBX-ITQWJWMZSA-N. The full InChI is InChI=1S/C42H78N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-42(48)40(37-39(38-43)44-3)46-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,38,40,44H,4-12,14,16-17,22-37,43H2,1-3H3,(H,45,48)(H,46,47)/b15-13-,20-18-,21-19-,39-38-.

What are the key properties of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?

(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide has a molecular weight of 671.11 g/mol, XLogP of 10.85, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 88945231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).