3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride

C31H36BrClN4O4 — CID 22162966

About 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride

3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride (PubChem CID 22162966) has the molecular formula C31H36BrClN4O4 and a molecular weight of 644.01 g/mol. Its IUPAC name is 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride.

Molecular Properties

• Compound Name: 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride
• PubChem CID: 22162966
• Molecular Formula: C31H36BrClN4O4
• Molecular Weight: 644.01 g/mol
• Exact Mass: 642.16
• IUPAC Name: 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride
• SMILES: CCC[n+]1cc(Br)cc(C(=O)NCCC(=O)N(CCCOC(=O)C2NCCc3ccccc32)c2ccccc2)c1.[Cl-]
• InChI: InChI=1S/C31H35BrN4O4.ClH/c1-2-17-35-21-24(20-25(32)22-35)30(38)34-16-14-28(37)36(26-10-4-3-5-11-26)18-8-19-40-31(39)29-27-12-7-6-9-23(27)13-15-33-29;/h3-7,9-12,20-22,29,33H,2,8,13-19H2,1H3;1H
• InChIKey: LIIQDOHSIGEMJF-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.01
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride?

The IUPAC name of 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride (CID 22162966) is 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride.

What is the SMILES notation for 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride?

The canonical SMILES for 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride is CCC[n+]1cc(Br)cc(C(=O)NCCC(=O)N(CCCOC(=O)C2NCCc3ccccc32)c2ccccc2)c1.[Cl-].

What is the InChIKey of 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride?

The InChIKey is LIIQDOHSIGEMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O4.ClH/c1-2-17-35-21-24(20-25(32)22-35)30(38)34-16-14-28(37)36(26-10-4-3-5-11-26)18-8-19-40-31(39)29-27-12-7-6-9-23(27)13-15-33-29;/h3-7,9-12,20-22,29,33H,2,8,13-19H2,1H3;1H.

What are the key properties of 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride?

3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride has a molecular weight of 644.01 g/mol, XLogP of 1.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride is sourced from PubChem (CID 22162966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).