[4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium

C39H54N5O6+ — CID 18791694

About [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium

[4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium (PubChem CID 18791694) has the molecular formula C39H54N5O6+ and a molecular weight of 688.89 g/mol. Its IUPAC name is [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium
• PubChem CID: 18791694
• Molecular Formula: C39H54N5O6+
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.41
• IUPAC Name: [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium
• SMILES: COc1cc(C(=O)[N+](C)(C)c2ccccc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OCCCN
• InChI: InChI=1S/C39H53N5O6/c1-42(2)30-21-24-43(25-22-30)37(45)18-7-6-12-26-50-35-17-11-9-15-33(35)44(3,4)39(47)29-19-20-32(36(28-29)48-5)41-38(46)31-14-8-10-16-34(31)49-27-13-23-40/h8-11,14-17,19-20,28,30H,6-7,12-13,18,21-27,40H2,1-5H3/p+1
• InChIKey: WFSGEIVZBOXZRW-UHFFFAOYSA-O
• XLogP: 5.57
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium?

The IUPAC name of [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium (CID 18791694) is [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium.

What is the SMILES notation for [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium?

The canonical SMILES for [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium is COc1cc(C(=O)[N+](C)(C)c2ccccc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OCCCN.

What is the InChIKey of [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium?

The InChIKey is WFSGEIVZBOXZRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H53N5O6/c1-42(2)30-21-24-43(25-22-30)37(45)18-7-6-12-26-50-35-17-11-9-15-33(35)44(3,4)39(47)29-19-20-32(36(28-29)48-5)41-38(46)31-14-8-10-16-34(31)49-27-13-23-40/h8-11,14-17,19-20,28,30H,6-7,12-13,18,21-27,40H2,1-5H3/p+1.

What are the key properties of [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium?

[4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium has a molecular weight of 688.89 g/mol, XLogP of 5.57, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium is sourced from PubChem (CID 18791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).