3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

C27H33ClN9O4+ — CID 122420247

IUPAC3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(OCC(=O)N(C)Cc3nc(C)ccc3O)cc21
InChIInChI=1S/C27H32ClN9O4/c1-5-10-37-19-11-16(41-14-22(39)35(3)13-17-20(38)9-6-15(2)32-17)7-8-18(19)36(4)21(37)12-31-27(40)23-25(29)34-26(30)24(28)33-23/h6-9,11H,5,10,12-14H2,1-4H3,(H5-,29,30,31,34,38,40)/p+1
InChIKeyADBQZSXZFOTJDW-UHFFFAOYSA-O
MW583.07 g/mol
LogP1.86
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122420247) has the molecular formula C27H33ClN9O4+ and a molecular weight of 583.07 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
PubChem CID122420247
Molecular FormulaC27H33ClN9O4+
Molecular Weight583.07 g/mol
Exact Mass582.23
IUPAC Name3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(OCC(=O)N(C)Cc3nc(C)ccc3O)cc21
InChIInChI=1S/C27H32ClN9O4/c1-5-10-37-19-11-16(41-14-22(39)35(3)13-17-20(38)9-6-15(2)32-17)7-8-18(19)36(4)21(37)12-31-27(40)23-25(29)34-26(30)24(28)33-23/h6-9,11H,5,10,12-14H2,1-4H3,(H5-,29,30,31,34,38,40)/p+1
InChIKeyADBQZSXZFOTJDW-UHFFFAOYSA-O
XLogP1.86
TPSA178.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
CID 154276731
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-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134560253
3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324299
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
3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide
CID 53258600
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
3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride
CID 160747485
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;methyl 2,2,2-trifluoroacetate
CID 145120917
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 122420247) is 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(OCC(=O)N(C)Cc3nc(C)ccc3O)cc21.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is ADBQZSXZFOTJDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32ClN9O4/c1-5-10-37-19-11-16(41-14-22(39)35(3)13-17-20(38)9-6-15(2)32-17)7-8-18(19)36(4)21(37)12-31-27(40)23-25(29)34-26(30)24(28)33-23/h6-9,11H,5,10,12-14H2,1-4H3,(H5-,29,30,31,34,38,40)/p+1.
What are the key properties of 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 583.07 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[5-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-2-oxoethoxy]-1-methyl-3-propylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122420247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).