4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C22H29N10O4S2+ — CID 159416213

About 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 159416213) has the molecular formula C22H29N10O4S2+ and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 159416213
• Molecular Formula: C22H29N10O4S2+
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.18
• IUPAC Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
• SMILES: C[N+]1(CCN)CC[C@H](NS(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(C3=NCN=N3)c2S(N)(=O)=O)C1
• InChI: InChI=1S/C22H29N10O4S2/c1-32(10-8-23)9-7-13(11-32)31-38(35,36)17-6-5-14(15-3-2-4-16-19(15)29-22(24)28-16)18(20(17)37(25,33)34)21-26-12-27-30-21/h2-6,13,31H,7-12,23H2,1H3,(H3,24,28,29)(H2,25,33,34)/q+1/t13-,32?/m0/s1
• InChIKey: AXJMKDWGNDEVKS-PCKTVCENSA-N
• XLogP: 0.09
• TPSA: 224.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 159416213) is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is C[N+]1(CCN)CC[C@H](NS(=O)(=O)c2ccc(-c3cccc4[nH]c(N)nc34)c(C3=NCN=N3)c2S(N)(=O)=O)C1.

What is the InChIKey of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is AXJMKDWGNDEVKS-PCKTVCENSA-N. The full InChI is InChI=1S/C22H29N10O4S2/c1-32(10-8-23)9-7-13(11-32)31-38(35,36)17-6-5-14(15-3-2-4-16-19(15)29-22(24)28-16)18(20(17)37(25,33)34)21-26-12-27-30-21/h2-6,13,31H,7-12,23H2,1H3,(H3,24,28,29)(H2,25,33,34)/q+1/t13-,32?/m0/s1.

What are the key properties of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 561.67 g/mol, XLogP of 0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 159416213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).