tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate

C29H37ClF3N9O6 — CID 161132123

IUPACtert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36ClN9O4.C2HF3O2/c1-6-36-17-10-8-9-16(25(39)34-11-13-35(14-12-34)26(40)41-27(3,4)5)20(17)37(7-2)18(36)15-31-24(38)19-22(29)33-23(30)21(28)32-19;3-2(4,5)1(6)7/h8-10H,6-7,11-15H2,1-5H3,(H4-,29,30,31,33,38);(H,6,7)
InChIKeyCFDAQYUUXYWNRT-UHFFFAOYSA-N
MW700.12 g/mol
LogP1.50
Rot. Bonds6

About tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate

tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate (PubChem CID 161132123) has the molecular formula C29H37ClF3N9O6 and a molecular weight of 700.12 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate
PubChem CID161132123
Molecular FormulaC29H37ClF3N9O6
Molecular Weight700.12 g/mol
Exact Mass699.25
IUPAC Nametert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36ClN9O4.C2HF3O2/c1-6-36-17-10-8-9-16(25(39)34-11-13-35(14-12-34)26(40)41-27(3,4)5)20(17)37(7-2)18(36)15-31-24(38)19-22(29)33-23(30)21(28)32-19;3-2(4,5)1(6)7/h8-10H,6-7,11-15H2,1-5H3,(H4-,29,30,31,33,38);(H,6,7)
InChIKeyCFDAQYUUXYWNRT-UHFFFAOYSA-N
XLogP1.50
TPSA205.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.12
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate (CID 161132123) is tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is CFDAQYUUXYWNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN9O4.C2HF3O2/c1-6-36-17-10-8-9-16(25(39)34-11-13-35(14-12-34)26(40)41-27(3,4)5)20(17)37(7-2)18(36)15-31-24(38)19-22(29)33-23(30)21(28)32-19;3-2(4,5)1(6)7/h8-10H,6-7,11-15H2,1-5H3,(H4-,29,30,31,33,38);(H,6,7).
What are the key properties of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate?
tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 700.12 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 161132123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).