2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate

C102H194N6O8 — CID 175937878

About 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate

2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate (PubChem CID 175937878) has the molecular formula C102H194N6O8 and a molecular weight of 1632.71 g/mol. Its IUPAC name is 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
• PubChem CID: 175937878
• Molecular Formula: C102H194N6O8
• Molecular Weight: 1632.71 g/mol
• Exact Mass: 1631.50
• IUPAC Name: 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCCn1ccnc1C)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCn1ccnc1C
• InChI: InChI=1S/2C51H97N3O4/c1-6-10-14-18-20-28-37-48(35-26-16-12-8-3)50(55)57-45-32-24-22-30-40-53(42-34-43-54-44-39-52-47(54)5)41-31-23-25-33-46-58-51(56)49(36-27-17-13-9-4)38-29-21-19-15-11-7-2;1-6-10-14-18-20-28-37-50(48(55)56,35-26-16-12-8-3)39-30-22-24-32-42-53(44-34-45-54-46-41-52-47(54)5)43-33-25-23-31-40-51(49(57)58,36-27-17-13-9-4)38-29-21-19-15-11-7-2/h39,44,48-49H,6-38,40-43,45-46H2,1-5H3;41,46H,6-40,42-45H2,1-5H3,(H,55,56)(H,57,58)
• InChIKey: AZYFCRREIDFBEY-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 88
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.71
LogP ≤ 5	30.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate?

The IUPAC name of 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate (CID 175937878) is 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate.

What is the SMILES notation for 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate?

The canonical SMILES for 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCCn1ccnc1C)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCn1ccnc1C.

What is the InChIKey of 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate?

The InChIKey is AZYFCRREIDFBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H97N3O4/c1-6-10-14-18-20-28-37-48(35-26-16-12-8-3)50(55)57-45-32-24-22-30-40-53(42-34-43-54-44-39-52-47(54)5)41-31-23-25-33-46-58-51(56)49(36-27-17-13-9-4)38-29-21-19-15-11-7-2;1-6-10-14-18-20-28-37-50(48(55)56,35-26-16-12-8-3)39-30-22-24-32-42-53(44-34-45-54-46-41-52-47(54)5)43-33-25-23-31-40-51(49(57)58,36-27-17-13-9-4)38-29-21-19-15-11-7-2/h39,44,48-49H,6-38,40-43,45-46H2,1-5H3;41,46H,6-40,42-45H2,1-5H3,(H,55,56)(H,57,58).

What are the key properties of 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate?

2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 1632.71 g/mol, XLogP of 30.13, 88 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 175937878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).