4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H22N10O4S2 — CID 135311369

About 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311369) has the molecular formula C18H22N10O4S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311369
• Molecular Formula: C18H22N10O4S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.13
• IUPAC Name: 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CC(CN)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(CN)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C18H22N10O4S2/c1-9(7-19)26-34(31,32)13-6-5-10(11-3-2-4-12-16(11)23-14(8-20)22-12)15(17(13)33(21,29)30)18-24-27-28-25-18/h2-6,9,26H,7-8,19-20H2,1H3,(H,22,23)(H2,21,29,30)(H,24,25,27,28)
• InChIKey: OQTUJIHTSYMXJD-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 241.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311369) is 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CC(CN)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(CN)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.

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

The InChIKey is OQTUJIHTSYMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N10O4S2/c1-9(7-19)26-34(31,32)13-6-5-10(11-3-2-4-12-16(11)23-14(8-20)22-12)15(17(13)33(21,29)30)18-24-27-28-25-18/h2-6,9,26H,7-8,19-20H2,1H3,(H,22,23)(H2,21,29,30)(H,24,25,27,28).

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

4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 506.57 g/mol, XLogP of -0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).