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

C18H20ClN6O3+ — CID 126609228

IUPAC2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H19ClN6O3/c1-3-24-11-6-5-10(18(27)28)7-12(11)25(4-2)14(24)9-22-17(26)15-16(20)21-8-13(19)23-15/h5-8H,3-4,9H2,1-2H3,(H3-,20,21,22,26,27,28)/p+1
InChIKeyPZSCSXMUGQHSGT-UHFFFAOYSA-O
MW403.85 g/mol
LogP1.62
Rot. Bonds6

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

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid (PubChem CID 126609228) has the molecular formula C18H20ClN6O3+ and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
PubChem CID126609228
Molecular FormulaC18H20ClN6O3+
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H19ClN6O3/c1-3-24-11-6-5-10(18(27)28)7-12(11)25(4-2)14(24)9-22-17(26)15-16(20)21-8-13(19)23-15/h5-8H,3-4,9H2,1-2H3,(H3-,20,21,22,26,27,28)/p+1
InChIKeyPZSCSXMUGQHSGT-UHFFFAOYSA-O
XLogP1.62
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid (CID 126609228) is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid is CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
The InChIKey is PZSCSXMUGQHSGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN6O3/c1-3-24-11-6-5-10(18(27)28)7-12(11)25(4-2)14(24)9-22-17(26)15-16(20)21-8-13(19)23-15/h5-8H,3-4,9H2,1-2H3,(H3-,20,21,22,26,27,28)/p+1.
What are the key properties of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid?
2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid has a molecular weight of 403.85 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid is sourced from PubChem (CID 126609228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).