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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Related Compounds

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide
CID 126609218
2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane
CID 145260417
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 161455405
tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate
CID 159166957
tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 139346353
tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
CID 139580915
tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
CID 145120863
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134542331
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
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

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).