(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C32H41Cl2N6O4+ — CID 87679773

About (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87679773) has the molecular formula C32H41Cl2N6O4+ and a molecular weight of 644.62 g/mol. Its IUPAC name is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87679773
• Molecular Formula: C32H41Cl2N6O4+
• Molecular Weight: 644.62 g/mol
• Exact Mass: 643.26
• IUPAC Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: CN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5ccccc54)CC[N@+]3(Cc3ccc(Cl)c(Cl)c3)C(=O)O)CC2)CC1
• InChI: InChI=1S/C32H40Cl2N6O4/c1-36-14-16-37(17-15-36)24-8-12-38(13-9-24)32(11-19-41)21-25(39-29-5-3-2-4-28(29)35-30(39)42)10-18-40(32,31(43)44)22-23-6-7-26(33)27(34)20-23/h2-7,19-20,24-25H,8-18,21-22H2,1H3,(H-,35,42,43,44)/p+1/t25?,32?,40-/m0/s1
• InChIKey: PRMXXOWCRMNYGD-MTMLHLAZSA-O
• XLogP: 4.66
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87679773) is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is CN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5ccccc54)CC[N@+]3(Cc3ccc(Cl)c(Cl)c3)C(=O)O)CC2)CC1.

What is the InChIKey of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The InChIKey is PRMXXOWCRMNYGD-MTMLHLAZSA-O. The full InChI is InChI=1S/C32H40Cl2N6O4/c1-36-14-16-37(17-15-36)24-8-12-38(13-9-24)32(11-19-41)21-25(39-29-5-3-2-4-28(29)35-30(39)42)10-18-40(32,31(43)44)22-23-6-7-26(33)27(34)20-23/h2-7,19-20,24-25H,8-18,21-22H2,1H3,(H-,35,42,43,44)/p+1/t25?,32?,40-/m0/s1.

What are the key properties of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 644.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87679773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).