N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide

C43H85N7O3 — CID 175079746

About N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide

N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide (PubChem CID 175079746) has the molecular formula C43H85N7O3 and a molecular weight of 748.20 g/mol. Its IUPAC name is N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
• PubChem CID: 175079746
• Molecular Formula: C43H85N7O3
• Molecular Weight: 748.20 g/mol
• Exact Mass: 747.67
• IUPAC Name: N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)[C@H](N)CCCN=C(N)N
• InChI: InChI=1S/C43H85N7O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36-50(38(51)34-30-28-26-24-22-20-16-14-12-10-8-6-4-2)42(53)40(46)39(45)41(52)37(44)33-32-35-49-43(47)48/h17-18,37,39-40H,3-16,19-36,44-46H2,1-2H3,(H4,47,48,49)/b18-17-/t37-,39?,40?/m1/s1
• InChIKey: PNGHCCLQCCSEBL-NIJVFTICSA-N
• XLogP: 8.47
• TPSA: 196.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.20
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide?

The IUPAC name of N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide (CID 175079746) is N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide.

What is the SMILES notation for N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide?

The canonical SMILES for N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide is CCCCCCCC/C=C\CCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)[C@H](N)CCCN=C(N)N.

What is the InChIKey of N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide?

The InChIKey is PNGHCCLQCCSEBL-NIJVFTICSA-N. The full InChI is InChI=1S/C43H85N7O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36-50(38(51)34-30-28-26-24-22-20-16-14-12-10-8-6-4-2)42(53)40(46)39(45)41(52)37(44)33-32-35-49-43(47)48/h17-18,37,39-40H,3-16,19-36,44-46H2,1-2H3,(H4,47,48,49)/b18-17-/t37-,39?,40?/m1/s1.

What are the key properties of N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide?

N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide has a molecular weight of 748.20 g/mol, XLogP of 8.47, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide is sourced from PubChem (CID 175079746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).