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

C36H43Br2N6O4+ — CID 87636369

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

(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87636369) has the molecular formula C36H43Br2N6O4+ and a molecular weight of 783.59 g/mol. Its IUPAC name is (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87636369
• Molecular Formula: C36H43Br2N6O4+
• Molecular Weight: 783.59 g/mol
• Exact Mass: 781.17
• IUPAC Name: (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: CN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5c6ccccc6ccc54)CC[N@+]3(Cc3ccc(Br)c(Br)c3)C(=O)O)CC2)CC1
• InChI: InChI=1S/C36H42Br2N6O4/c1-40-16-18-41(19-17-40)27-10-14-42(15-11-27)36(13-21-45)23-28(12-20-44(36,35(47)48)24-25-6-8-30(37)31(38)22-25)43-32-9-7-26-4-2-3-5-29(26)33(32)39-34(43)46/h2-9,21-22,27-28H,10-20,23-24H2,1H3,(H-,39,46,47,48)/p+1/t28?,36?,44-/m0/s1
• InChIKey: LNAJXVJLVRMUSS-BIRYZZHFSA-O
• XLogP: 6.03
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.59
LogP ≤ 5	6.03
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-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87636369) is (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

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

The canonical SMILES for (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is CN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5c6ccccc6ccc54)CC[N@+]3(Cc3ccc(Br)c(Br)c3)C(=O)O)CC2)CC1.

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

The InChIKey is LNAJXVJLVRMUSS-BIRYZZHFSA-O. The full InChI is InChI=1S/C36H42Br2N6O4/c1-40-16-18-41(19-17-40)27-10-14-42(15-11-27)36(13-21-45)23-28(12-20-44(36,35(47)48)24-25-6-8-30(37)31(38)22-25)43-32-9-7-26-4-2-3-5-29(26)33(32)39-34(43)46/h2-9,21-22,27-28H,10-20,23-24H2,1H3,(H-,39,46,47,48)/p+1/t28?,36?,44-/m0/s1.

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

(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 783.59 g/mol, XLogP of 6.03, 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-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87636369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).