1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide

C46H54N12O6+2 — CID 175670626

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1n(C)c2cc(C(N)=O)ccc2[n+]1C/C(C)=C(\C)C[n+]1c(NC(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCc3cccc(OC)c3)c21
InChIInChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H4,47,48,59,60)/p+2/b27-26+
InChIKeyKDVKLMKOAXNNTG-CYYJNZCTSA-P
MW871.02 g/mol
LogP4.62
Rot. Bonds16

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide (PubChem CID 175670626) has the molecular formula C46H54N12O6+2 and a molecular weight of 871.02 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide
PubChem CID175670626
Molecular FormulaC46H54N12O6+2
Molecular Weight871.02 g/mol
Exact Mass870.43
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1n(C)c2cc(C(N)=O)ccc2[n+]1C/C(C)=C(\C)C[n+]1c(NC(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCc3cccc(OC)c3)c21
InChIInChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H4,47,48,59,60)/p+2/b27-26+
InChIKeyKDVKLMKOAXNNTG-CYYJNZCTSA-P
XLogP4.62
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide (CID 175670626) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1n(C)c2cc(C(N)=O)ccc2[n+]1C/C(C)=C(\C)C[n+]1c(NC(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCc3cccc(OC)c3)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide?
The InChIKey is KDVKLMKOAXNNTG-CYYJNZCTSA-P. The full InChI is InChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H4,47,48,59,60)/p+2/b27-26+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 871.02 g/mol, XLogP of 4.62, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbenzimidazol-1-ium-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 175670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).