4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride

C41H49ClN10O — CID 18474046

IUPAC4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(CC(C)(C)C(=O)C(C)(C)Cc4ccc5c(c4)nc(CNc4ccc(/C(N)=N/[H])cc4)n5C)ccc3n2C)cc1
InChIInChI=1S/C41H48N10O.ClH/c1-40(2,21-25-7-17-33-31(19-25)48-35(50(33)5)23-46-29-13-9-27(10-14-29)37(42)43)39(52)41(3,4)22-26-8-18-34-32(20-26)49-36(51(34)6)24-47-30-15-11-28(12-16-30)38(44)45;/h7-20,46-47H,21-24H2,1-6H3,(H3,42,43)(H3,44,45);1H
InChIKeyIGHCQQGDYKUBNZ-UHFFFAOYSA-N
MW733.37 g/mol
LogP7.08
Rot. Bonds14

About 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride

4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride (PubChem CID 18474046) has the molecular formula C41H49ClN10O and a molecular weight of 733.37 g/mol. Its IUPAC name is 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride
PubChem CID18474046
Molecular FormulaC41H49ClN10O
Molecular Weight733.37 g/mol
Exact Mass732.38
IUPAC Name4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(CC(C)(C)C(=O)C(C)(C)Cc4ccc5c(c4)nc(CNc4ccc(/C(N)=N/[H])cc4)n5C)ccc3n2C)cc1
InChIInChI=1S/C41H48N10O.ClH/c1-40(2,21-25-7-17-33-31(19-25)48-35(50(33)5)23-46-29-13-9-27(10-14-29)37(42)43)39(52)41(3,4)22-26-8-18-34-32(20-26)49-36(51(34)6)24-47-30-15-11-28(12-16-30)38(44)45;/h7-20,46-47H,21-24H2,1-6H3,(H3,42,43)(H3,44,45);1H
InChIKeyIGHCQQGDYKUBNZ-UHFFFAOYSA-N
XLogP7.08
TPSA176.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.37
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride (CID 18474046) is 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(CC(C)(C)C(=O)C(C)(C)Cc4ccc5c(c4)nc(CNc4ccc(/C(N)=N/[H])cc4)n5C)ccc3n2C)cc1.
What is the InChIKey of 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride?
The InChIKey is IGHCQQGDYKUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N10O.ClH/c1-40(2,21-25-7-17-33-31(19-25)48-35(50(33)5)23-46-29-13-9-27(10-14-29)37(42)43)39(52)41(3,4)22-26-8-18-34-32(20-26)49-36(51(34)6)24-47-30-15-11-28(12-16-30)38(44)45;/h7-20,46-47H,21-24H2,1-6H3,(H3,42,43)(H3,44,45);1H.
What are the key properties of 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride?
4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride has a molecular weight of 733.37 g/mol, XLogP of 7.08, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18474046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).