4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide

C38H37N9O7S2 — CID 135310975

About 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide

4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide (PubChem CID 135310975) has the molecular formula C38H37N9O7S2 and a molecular weight of 795.90 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide
• PubChem CID: 135310975
• Molecular Formula: C38H37N9O7S2
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.23
• IUPAC Name: 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(N)(=O)=O)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C38H37N9O7S2/c1-52-27-13-7-24(8-14-27)21-46(22-25-9-15-28(53-2)16-10-25)56(50,51)36-33(55(40,48)49)20-19-30(31-5-4-6-32-35(31)42-38(39)41-32)34(36)37-43-45-47(44-37)23-26-11-17-29(54-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,39,41,42)(H2,40,48,49)
• InChIKey: CIHUUUCWAPHJAX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 223.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide (CID 135310975) is 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide.

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

The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(N)(=O)=O)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

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

The InChIKey is CIHUUUCWAPHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N9O7S2/c1-52-27-13-7-24(8-14-27)21-46(22-25-9-15-28(53-2)16-10-25)56(50,51)36-33(55(40,48)49)20-19-30(31-5-4-6-32-35(31)42-38(39)41-32)34(36)37-43-45-47(44-37)23-26-11-17-29(54-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,39,41,42)(H2,40,48,49).

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

4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide has a molecular weight of 795.90 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide is sourced from PubChem (CID 135310975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).