2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

C102H190N6O8 — CID 175937848

About 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (PubChem CID 175937848) has the molecular formula C102H190N6O8 and a molecular weight of 1628.68 g/mol. Its IUPAC name is 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
• PubChem CID: 175937848
• Molecular Formula: C102H190N6O8
• Molecular Weight: 1628.68 g/mol
• Exact Mass: 1627.46
• IUPAC Name: 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCc1ccc(N)nc1)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCc1ccc(N)nc1
• InChI: InChI=1S/2C51H95N3O4/c1-5-9-13-17-19-27-38-50(48(55)56,36-25-15-11-7-3)40-29-21-23-31-42-54(44-35-46-33-34-47(52)53-45-46)43-32-24-22-30-41-51(49(57)58,37-26-16-12-8-4)39-28-20-18-14-10-6-2;1-5-9-13-17-19-27-35-47(33-25-15-11-7-3)50(55)57-43-31-23-21-29-40-54(42-39-46-37-38-49(52)53-45-46)41-30-22-24-32-44-58-51(56)48(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h33-34,45H,5-32,35-44H2,1-4H3,(H2,52,53)(H,55,56)(H,57,58);37-38,45,47-48H,5-36,39-44H2,1-4H3,(H2,52,53)
• InChIKey: KDGDHMKUXQGOIK-UHFFFAOYSA-N
• XLogP: 29.38
• TPSA: 211.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 86
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.68
LogP ≤ 5	29.38
H-Bond Donors ≤ 5	4
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-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?

The IUPAC name of 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (CID 175937848) is 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.

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

The canonical SMILES for 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCc1ccc(N)nc1)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCc1ccc(N)nc1.

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

The InChIKey is KDGDHMKUXQGOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H95N3O4/c1-5-9-13-17-19-27-38-50(48(55)56,36-25-15-11-7-3)40-29-21-23-31-42-54(44-35-46-33-34-47(52)53-45-46)43-32-24-22-30-41-51(49(57)58,37-26-16-12-8-4)39-28-20-18-14-10-6-2;1-5-9-13-17-19-27-35-47(33-25-15-11-7-3)50(55)57-43-31-23-21-29-40-54(42-39-46-37-38-49(52)53-45-46)41-30-22-24-32-44-58-51(56)48(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h33-34,45H,5-32,35-44H2,1-4H3,(H2,52,53)(H,55,56)(H,57,58);37-38,45,47-48H,5-36,39-44H2,1-4H3,(H2,52,53).

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

2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 1628.68 g/mol, XLogP of 29.38, 86 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(6-amino-3-pyridinyl)ethyl-(7-carboxy-7-hexylpentadecyl)amino]hexyl]-2-hexyldecanoic acid;6-[2-(6-amino-3-pyridinyl)ethyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 175937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).