2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate

C26H35ClF4N9O4+ — CID 145120860

IUPAC2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.COC(=O)C(F)(F)F
InChIInChI=1S/C23H31ClFN9O2.C3H3F3O2/c1-5-33-15-10-13(22(35)28-8-7-9-32(3)4)14(25)11-16(15)34(6-2)17(33)12-29-23(36)18-20(26)31-21(27)19(24)30-18;1-8-2(7)3(4,5)6/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);1H3/p+1
InChIKeySJZZCVAUSFQBQF-UHFFFAOYSA-O
MW649.07 g/mol
LogP2.05
Rot. Bonds10

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate (PubChem CID 145120860) has the molecular formula C26H35ClF4N9O4+ and a molecular weight of 649.07 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate
PubChem CID145120860
Molecular FormulaC26H35ClF4N9O4+
Molecular Weight649.07 g/mol
Exact Mass648.24
IUPAC Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.COC(=O)C(F)(F)F
InChIInChI=1S/C23H31ClFN9O2.C3H3F3O2/c1-5-33-15-10-13(22(35)28-8-7-9-32(3)4)14(25)11-16(15)34(6-2)17(33)12-29-23(36)18-20(26)31-21(27)19(24)30-18;1-8-2(7)3(4,5)6/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);1H3/p+1
InChIKeySJZZCVAUSFQBQF-UHFFFAOYSA-O
XLogP2.05
TPSA174.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.07
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate (CID 145120860) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.COC(=O)C(F)(F)F.
What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate?
The InChIKey is SJZZCVAUSFQBQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31ClFN9O2.C3H3F3O2/c1-5-33-15-10-13(22(35)28-8-7-9-32(3)4)14(25)11-16(15)34(6-2)17(33)12-29-23(36)18-20(26)31-21(27)19(24)30-18;1-8-2(7)3(4,5)6/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);1H3/p+1.
What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate?
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate has a molecular weight of 649.07 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 145120860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).