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

C25H32ClF4N9O4 — CID 158108046

IUPAC2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H31ClFN9O2.C2HF3O2/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;3-2(4,5)1(6)7/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);(H,6,7)
InChIKeyUQFWFNPTQIOMRI-UHFFFAOYSA-N
MW634.04 g/mol
LogP0.63
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;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;2,2,2-trifluoroacetate (PubChem CID 158108046) has the molecular formula C25H32ClF4N9O4 and a molecular weight of 634.04 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;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;2,2,2-trifluoroacetate
PubChem CID158108046
Molecular FormulaC25H32ClF4N9O4
Molecular Weight634.04 g/mol
Exact Mass633.22
IUPAC Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H31ClFN9O2.C2HF3O2/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;3-2(4,5)1(6)7/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);(H,6,7)
InChIKeyUQFWFNPTQIOMRI-UHFFFAOYSA-N
XLogP0.63
TPSA188.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.04
LogP ≤ 50.63
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;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;2,2,2-trifluoroacetate (CID 158108046) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N-[3-(dimethylamino)propyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carboxamide;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;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;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NCCCN(C)C)c(F)cc21.O=C([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;2,2,2-trifluoroacetate?
The InChIKey is UQFWFNPTQIOMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN9O2.C2HF3O2/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;3-2(4,5)1(6)7/h10-11H,5-9,12H2,1-4H3,(H5-,26,27,28,29,31,35,36);(H,6,7).
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;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;2,2,2-trifluoroacetate has a molecular weight of 634.04 g/mol, XLogP of 0.63, 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;2,2,2-trifluoroacetate is sourced from PubChem (CID 158108046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).