4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride

C34H38Cl2N6O2S — CID 70287355

IUPAC4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN4CCCC4)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C34H36N6O2S.2ClH/c35-34(36)28-15-13-26(14-16-28)23-33-37-31-24-29(17-18-32(31)39(33)25-27-9-3-1-4-10-27)40(22-21-38-19-7-8-20-38)43(41,42)30-11-5-2-6-12-30;;/h1-6,9-18,24H,7-8,19-23,25H2,(H3,35,36);2*1H
InChIKeyYWIGZIKHVWGZEF-UHFFFAOYSA-N
MW665.69 g/mol
LogP6.09
Rot. Bonds11

About 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride

4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride (PubChem CID 70287355) has the molecular formula C34H38Cl2N6O2S and a molecular weight of 665.69 g/mol. Its IUPAC name is 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
PubChem CID70287355
Molecular FormulaC34H38Cl2N6O2S
Molecular Weight665.69 g/mol
Exact Mass664.22
IUPAC Name4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN4CCCC4)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C34H36N6O2S.2ClH/c35-34(36)28-15-13-26(14-16-28)23-33-37-31-24-29(17-18-32(31)39(33)25-27-9-3-1-4-10-27)40(22-21-38-19-7-8-20-38)43(41,42)30-11-5-2-6-12-30;;/h1-6,9-18,24H,7-8,19-23,25H2,(H3,35,36);2*1H
InChIKeyYWIGZIKHVWGZEF-UHFFFAOYSA-N
XLogP6.09
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride (CID 70287355) is 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN4CCCC4)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is YWIGZIKHVWGZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O2S.2ClH/c35-34(36)28-15-13-26(14-16-28)23-33-37-31-24-29(17-18-32(31)39(33)25-27-9-3-1-4-10-27)40(22-21-38-19-7-8-20-38)43(41,42)30-11-5-2-6-12-30;;/h1-6,9-18,24H,7-8,19-23,25H2,(H3,35,36);2*1H.
What are the key properties of 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 665.69 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 70287355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).