2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide

C19H22ClIN8O4 — CID 53257244

IUPAC2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)O)cc21.[I-]
InChIInChI=1S/C19H21ClN8O4.HI/c1-3-28-11-6-9(18(31)24-8-13(29)30)4-5-10(11)27(2)12(28)7-23-19(32)14-16(21)26-17(22)15(20)25-14;/h4-6H,3,7-8H2,1-2H3,(H6-,21,22,23,24,26,29,30,31,32);1H
InChIKeyKWHWESCYOBUBFW-UHFFFAOYSA-N
MW588.79 g/mol
LogP-3.16
Rot. Bonds7

About 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide

2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide (PubChem CID 53257244) has the molecular formula C19H22ClIN8O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide.

Molecular Properties

Compound Name2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide
PubChem CID53257244
Molecular FormulaC19H22ClIN8O4
Molecular Weight588.79 g/mol
Exact Mass588.05
IUPAC Name2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)O)cc21.[I-]
InChIInChI=1S/C19H21ClN8O4.HI/c1-3-28-11-6-9(18(31)24-8-13(29)30)4-5-10(11)27(2)12(28)7-23-19(32)14-16(21)26-17(22)15(20)25-14;/h4-6H,3,7-8H2,1-2H3,(H6-,21,22,23,24,26,29,30,31,32);1H
InChIKeyKWHWESCYOBUBFW-UHFFFAOYSA-N
XLogP-3.16
TPSA182.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 5-3.16
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide?
The IUPAC name of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide (CID 53257244) is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide.
What is the SMILES notation for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide?
The canonical SMILES for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)O)cc21.[I-].
What is the InChIKey of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide?
The InChIKey is KWHWESCYOBUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8O4.HI/c1-3-28-11-6-9(18(31)24-8-13(29)30)4-5-10(11)27(2)12(28)7-23-19(32)14-16(21)26-17(22)15(20)25-14;/h4-6H,3,7-8H2,1-2H3,(H6-,21,22,23,24,26,29,30,31,32);1H.
What are the key properties of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide?
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide has a molecular weight of 588.79 g/mol, XLogP of -3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid iodide is sourced from PubChem (CID 53257244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).