4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H25N10O4S2+ — CID 135311462

About 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311462) has the molecular formula C20H25N10O4S2+ and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311462
• Molecular Formula: C20H25N10O4S2+
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.15
• IUPAC Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: C[N+]1(C)CC[C@@H](NS(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
• InChI: InChI=1S/C20H25N10O4S2/c1-30(2)9-8-11(10-30)27-36(33,34)15-7-6-12(13-4-3-5-14-17(13)24-20(21)23-14)16(18(15)35(22,31)32)19-25-28-29-26-19/h3-7,11,27H,8-10H2,1-2H3,(H3,21,23,24)(H2,22,31,32)(H,25,26,28,29)/q+1/t11-/m1/s1
• InChIKey: RKGFWHASHQBKHZ-LLVKDONJSA-N
• XLogP: -0.23
• TPSA: 215.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311462) is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is C[N+]1(C)CC[C@@H](NS(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.

What is the InChIKey of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is RKGFWHASHQBKHZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H25N10O4S2/c1-30(2)9-8-11(10-30)27-36(33,34)15-7-6-12(13-4-3-5-14-17(13)24-20(21)23-14)16(18(15)35(22,31)32)19-25-28-29-26-19/h3-7,11,27H,8-10H2,1-2H3,(H3,21,23,24)(H2,22,31,32)(H,25,26,28,29)/q+1/t11-/m1/s1.

What are the key properties of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 533.62 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).