4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H47ClF6N9O8+ — CID 159246166

IUPAC4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNC(=O)N1CCC(n2c(CCC(=O)c3nc(Cl)c(N)nc3N)[n+](CC)c3ccc(OCC(=O)CC4CCNCC4)cc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H44ClN9O4.2C2HF3O2/c1-3-37-32(45)40-15-11-21(12-16-40)42-25-18-23(46-19-22(43)17-20-9-13-36-14-10-20)5-6-24(25)41(4-2)27(42)8-7-26(44)28-30(34)39-31(35)29(33)38-28;2*3-2(4,5)1(6)7/h5-6,18,20-21,36H,3-4,7-17,19H2,1-2H3,(H4-,34,35,37,39,44,45);2*(H,6,7)/p+1
InChIKeyKRMBMQUVOOGNGF-UHFFFAOYSA-O
MW883.27 g/mol
LogP4.34
Rot. Bonds12

About 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159246166) has the molecular formula C36H47ClF6N9O8+ and a molecular weight of 883.27 g/mol. Its IUPAC name is 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID159246166
Molecular FormulaC36H47ClF6N9O8+
Molecular Weight883.27 g/mol
Exact Mass882.31
IUPAC Name4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNC(=O)N1CCC(n2c(CCC(=O)c3nc(Cl)c(N)nc3N)[n+](CC)c3ccc(OCC(=O)CC4CCNCC4)cc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H44ClN9O4.2C2HF3O2/c1-3-37-32(45)40-15-11-21(12-16-40)42-25-18-23(46-19-22(43)17-20-9-13-36-14-10-20)5-6-24(25)41(4-2)27(42)8-7-26(44)28-30(34)39-31(35)29(33)38-28;2*3-2(4,5)1(6)7/h5-6,18,20-21,36H,3-4,7-17,19H2,1-2H3,(H4-,34,35,37,39,44,45);2*(H,6,7)/p+1
InChIKeyKRMBMQUVOOGNGF-UHFFFAOYSA-O
XLogP4.34
TPSA248.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.27
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 159246166) is 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCNC(=O)N1CCC(n2c(CCC(=O)c3nc(Cl)c(N)nc3N)[n+](CC)c3ccc(OCC(=O)CC4CCNCC4)cc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KRMBMQUVOOGNGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44ClN9O4.2C2HF3O2/c1-3-37-32(45)40-15-11-21(12-16-40)42-25-18-23(46-19-22(43)17-20-9-13-36-14-10-20)5-6-24(25)41(4-2)27(42)8-7-26(44)28-30(34)39-31(35)29(33)38-28;2*3-2(4,5)1(6)7/h5-6,18,20-21,36H,3-4,7-17,19H2,1-2H3,(H4-,34,35,37,39,44,45);2*(H,6,7)/p+1.
What are the key properties of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 883.27 g/mol, XLogP of 4.34, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-(2-oxo-3-piperidin-4-ylpropoxy)benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159246166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).