2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid

C18H21ClN7O3+ — CID 122420200

IUPAC2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H20ClN7O3/c1-3-25-10-6-5-9(18(28)29)7-11(10)26(4-2)12(25)8-22-17(27)13-15(20)24-16(21)14(19)23-13/h5-7H,3-4,8H2,1-2H3,(H5-,20,21,22,24,27,28,29)/p+1
InChIKeyRRLSXTJIHRQMKH-UHFFFAOYSA-O
MW418.87 g/mol
LogP1.20
Rot. Bonds6

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid (PubChem CID 122420200) has the molecular formula C18H21ClN7O3+ and a molecular weight of 418.87 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
PubChem CID122420200
Molecular FormulaC18H21ClN7O3+
Molecular Weight418.87 g/mol
Exact Mass418.14
IUPAC Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H20ClN7O3/c1-3-25-10-6-5-9(18(28)29)7-11(10)26(4-2)12(25)8-22-17(27)13-15(20)24-16(21)14(19)23-13/h5-7H,3-4,8H2,1-2H3,(H5-,20,21,22,24,27,28,29)/p+1
InChIKeyRRLSXTJIHRQMKH-UHFFFAOYSA-O
XLogP1.20
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
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-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
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
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
CID 154276731
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-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 155011284
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
tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
CID 126611324
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-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 155011308

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid (CID 122420200) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The InChIKey is RRLSXTJIHRQMKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN7O3/c1-3-25-10-6-5-9(18(28)29)7-11(10)26(4-2)12(25)8-22-17(27)13-15(20)24-16(21)14(19)23-13/h5-7H,3-4,8H2,1-2H3,(H5-,20,21,22,24,27,28,29)/p+1.
What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid has a molecular weight of 418.87 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid is sourced from PubChem (CID 122420200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).