[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate

C24H26ClN6O3+ — CID 53258014

IUPAC[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C24H25ClN6O3/c1-4-30-17-11-8-15(14-6-9-16(33-3)10-7-14)12-18(17)31(5-2)19(30)13-34-24(32)20-22(26)29-23(27)21(25)28-20/h6-12H,4-5,13H2,1-3H3,(H3-,26,27,29,32)/p+1
InChIKeyZMHXTZXMKIZWAW-UHFFFAOYSA-O
MW481.96 g/mol
LogP3.61
Rot. Bonds7

About [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate

[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (PubChem CID 53258014) has the molecular formula C24H26ClN6O3+ and a molecular weight of 481.96 g/mol. Its IUPAC name is [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Name[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
PubChem CID53258014
Molecular FormulaC24H26ClN6O3+
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C24H25ClN6O3/c1-4-30-17-11-8-15(14-6-9-16(33-3)10-7-14)12-18(17)31(5-2)19(30)13-34-24(32)20-22(26)29-23(27)21(25)28-20/h6-12H,4-5,13H2,1-3H3,(H3-,26,27,29,32)/p+1
InChIKeyZMHXTZXMKIZWAW-UHFFFAOYSA-O
XLogP3.61
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53257900
(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257899
(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257775
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-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
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
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
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-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]methylamino]acetate
CID 140663858
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

Frequently Asked Questions

What is the IUPAC name of [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The IUPAC name of [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (CID 53258014) is [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The canonical SMILES for [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate is CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(-c3ccc(OC)cc3)cc21.
What is the InChIKey of [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The InChIKey is ZMHXTZXMKIZWAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25ClN6O3/c1-4-30-17-11-8-15(14-6-9-16(33-3)10-7-14)12-18(17)31(5-2)19(30)13-34-24(32)20-22(26)29-23(27)21(25)28-20/h6-12H,4-5,13H2,1-3H3,(H3-,26,27,29,32)/p+1.
What are the key properties of [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate has a molecular weight of 481.96 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 53258014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).