tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate

C22H28ClN6O3+ — CID 126611324

IUPACtert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H27ClN6O3/c1-6-28-14-9-8-13(21(31)32-22(3,4)5)10-15(14)29(7-2)17(28)12-26-20(30)18-19(24)25-11-16(23)27-18/h8-11H,6-7,12H2,1-5H3,(H2-,24,25,26,30)/p+1
InChIKeyJYLBHBCGMHXXFE-UHFFFAOYSA-O
MW459.96 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate

tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate (PubChem CID 126611324) has the molecular formula C22H28ClN6O3+ and a molecular weight of 459.96 g/mol. Its IUPAC name is tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
PubChem CID126611324
Molecular FormulaC22H28ClN6O3+
Molecular Weight459.96 g/mol
Exact Mass459.19
IUPAC Nametert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H27ClN6O3/c1-6-28-14-9-8-13(21(31)32-22(3,4)5)10-15(14)29(7-2)17(28)12-26-20(30)18-19(24)25-11-16(23)27-18/h8-11H,6-7,12H2,1-5H3,(H2-,24,25,26,30)/p+1
InChIKeyJYLBHBCGMHXXFE-UHFFFAOYSA-O
XLogP2.88
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate (CID 126611324) is tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate is CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is JYLBHBCGMHXXFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN6O3/c1-6-28-14-9-8-13(21(31)32-22(3,4)5)10-15(14)29(7-2)17(28)12-26-20(30)18-19(24)25-11-16(23)27-18/h8-11H,6-7,12H2,1-5H3,(H2-,24,25,26,30)/p+1.
What are the key properties of tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate?
tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 459.96 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 126611324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).