3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide

C17H21ClIN7O2 — CID 53257354

IUPAC3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
SMILESCC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C)c2cc(OC)ccc21.[I-]
InChIInChI=1S/C17H20ClN7O2.HI/c1-4-25-10-6-5-9(27-3)7-11(10)24(2)12(25)8-21-17(26)13-15(19)23-16(20)14(18)22-13;/h5-7H,4,8H2,1-3H3,(H4-,19,20,21,23,26);1H
InChIKeyYSZVJSAXLHYOEI-UHFFFAOYSA-N
MW517.76 g/mol
LogP-1.96
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide

3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide (PubChem CID 53257354) has the molecular formula C17H21ClIN7O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
PubChem CID53257354
Molecular FormulaC17H21ClIN7O2
Molecular Weight517.76 g/mol
Exact Mass517.05
IUPAC Name3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
SMILESCC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C)c2cc(OC)ccc21.[I-]
InChIInChI=1S/C17H20ClN7O2.HI/c1-4-25-10-6-5-9(27-3)7-11(10)24(2)12(25)8-21-17(26)13-15(19)23-16(20)14(18)22-13;/h5-7H,4,8H2,1-3H3,(H4-,19,20,21,23,26);1H
InChIKeyYSZVJSAXLHYOEI-UHFFFAOYSA-N
XLogP-1.96
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.76
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417607
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122420173
chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 145120793
[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53258014
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 145120908
3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 159565162
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate
CID 122417524

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide (CID 53257354) is 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide is CC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C)c2cc(OC)ccc21.[I-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?
The InChIKey is YSZVJSAXLHYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O2.HI/c1-4-25-10-6-5-9(27-3)7-11(10)24(2)12(25)8-21-17(26)13-15(19)23-16(20)14(18)22-13;/h5-7H,4,8H2,1-3H3,(H4-,19,20,21,23,26);1H.
What are the key properties of 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?
3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide has a molecular weight of 517.76 g/mol, XLogP of -1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide is sourced from PubChem (CID 53257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).