pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate

C48H93N4O3+ — CID 168924452

About pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate

pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate (PubChem CID 168924452) has the molecular formula C48H93N4O3+ and a molecular weight of 774.30 g/mol. Its IUPAC name is pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate.

Molecular Properties

• Compound Name: pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate
• PubChem CID: 168924452
• Molecular Formula: C48H93N4O3+
• Molecular Weight: 774.30 g/mol
• Exact Mass: 773.72
• IUPAC Name: pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate
• SMILES: C=CCCCN(CCCCCCCCCC)CCCCC(=O)N1CC[N+](=CCCCCN(CCCCCCCCCC)CCCC(=O)OCCCCC)CC1
• InChI: InChI=1S/C48H93N4O3/c1-5-9-13-15-17-19-21-26-36-49(35-25-11-7-3)40-30-24-33-47(53)52-44-42-51(43-45-52)39-29-23-28-38-50(37-27-22-20-18-16-14-10-6-2)41-32-34-48(54)55-46-31-12-8-4/h7,39H,3,5-6,8-38,40-46H2,1-2,4H3/q+1
• InChIKey: RTVMJYYBCMGFCP-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 56.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.30
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate?

The IUPAC name of pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate (CID 168924452) is pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate.

What is the SMILES notation for pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate?

The canonical SMILES for pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate is C=CCCCN(CCCCCCCCCC)CCCCC(=O)N1CC[N+](=CCCCCN(CCCCCCCCCC)CCCC(=O)OCCCCC)CC1.

What is the InChIKey of pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate?

The InChIKey is RTVMJYYBCMGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93N4O3/c1-5-9-13-15-17-19-21-26-36-49(35-25-11-7-3)40-30-24-33-47(53)52-44-42-51(43-45-52)39-29-23-28-38-50(37-27-22-20-18-16-14-10-6-2)41-32-34-48(54)55-46-31-12-8-4/h7,39H,3,5-6,8-38,40-46H2,1-2,4H3/q+1.

What are the key properties of pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate?

pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate has a molecular weight of 774.30 g/mol, XLogP of 11.62, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate is sourced from PubChem (CID 168924452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).