(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

C18H19ClIN7O2 — CID 53257899

IUPAC(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21.[I-]
InChIInChI=1S/C18H18ClN7O2.HI/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14;/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27);1H
InChIKeyLIQOUCLMNQNLLD-UHFFFAOYSA-N
MW527.75 g/mol
LogP-1.19
Rot. Bonds5

About (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (PubChem CID 53257899) has the molecular formula C18H19ClIN7O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.

Molecular Properties

Compound Name(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
PubChem CID53257899
Molecular FormulaC18H19ClIN7O2
Molecular Weight527.75 g/mol
Exact Mass527.03
IUPAC Name(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21.[I-]
InChIInChI=1S/C18H18ClN7O2.HI/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14;/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27);1H
InChIKeyLIQOUCLMNQNLLD-UHFFFAOYSA-N
XLogP-1.19
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.75
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53257900
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]-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
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-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-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
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
CID 122420216
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
CID 154276731
3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 154611742

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The IUPAC name of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (CID 53257899) is (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.
What is the SMILES notation for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The canonical SMILES for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21.[I-].
What is the InChIKey of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The InChIKey is LIQOUCLMNQNLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2.HI/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14;/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27);1H.
What are the key properties of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide has a molecular weight of 527.75 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is sourced from PubChem (CID 53257899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).