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

C20H24ClIN8O4 — CID 53258230

IUPACmethyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)OC)cc21.[I-]
InChIInChI=1S/C20H23ClN8O4.HI/c1-4-29-12-7-10(19(31)25-9-14(30)33-3)5-6-11(12)28(2)13(29)8-24-20(32)15-17(22)27-18(23)16(21)26-15;/h5-7H,4,8-9H2,1-3H3,(H5-,22,23,24,25,27,31,32);1H
InChIKeyCYFYBNPFKOLOQO-UHFFFAOYSA-N
MW602.82 g/mol
LogP-3.07
Rot. Bonds7

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

methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide (PubChem CID 53258230) has the molecular formula C20H24ClIN8O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide.

Molecular Properties

Compound Namemethyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide
PubChem CID53258230
Molecular FormulaC20H24ClIN8O4
Molecular Weight602.82 g/mol
Exact Mass602.07
IUPAC Namemethyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)OC)cc21.[I-]
InChIInChI=1S/C20H23ClN8O4.HI/c1-4-29-12-7-10(19(31)25-9-14(30)33-3)5-6-11(12)28(2)13(29)8-24-20(32)15-17(22)27-18(23)16(21)26-15;/h5-7H,4,8-9H2,1-3H3,(H5-,22,23,24,25,27,31,32);1H
InChIKeyCYFYBNPFKOLOQO-UHFFFAOYSA-N
XLogP-3.07
TPSA171.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 5-3.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide?
The IUPAC name of methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide (CID 53258230) is methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide.
What is the SMILES notation for methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide?
The canonical SMILES for methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)OC)cc21.[I-].
What is the InChIKey of methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide?
The InChIKey is CYFYBNPFKOLOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O4.HI/c1-4-29-12-7-10(19(31)25-9-14(30)33-3)5-6-11(12)28(2)13(29)8-24-20(32)15-17(22)27-18(23)16(21)26-15;/h5-7H,4,8-9H2,1-3H3,(H5-,22,23,24,25,27,31,32);1H.
What are the key properties of methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide?
methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide has a molecular weight of 602.82 g/mol, XLogP of -3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetate iodide is sourced from PubChem (CID 53258230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).