3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide

C27H35IN7O5S+ — CID 126619637

IUPAC3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
SMILESCC[n+]1c(CNC(=O)c2nc(CI)cnc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3CCS(=O)CC3)ccc21
InChIInChI=1S/C27H34IN7O5S/c1-2-34-21-6-5-19(40-17-24(36)33-7-10-41(38)11-8-33)12-22(21)35(16-20-4-3-9-39-20)23(34)15-31-27(37)25-26(29)30-14-18(13-28)32-25/h5-6,12,14,20H,2-4,7-11,13,15-17H2,1H3,(H2-,29,30,31,37)/p+1/t20-/m0/s1
InChIKeyLKUQVISGBOTAOU-FQEVSTJZSA-O
MW696.59 g/mol
LogP1.33
Rot. Bonds10

About 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide

3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide (PubChem CID 126619637) has the molecular formula C27H35IN7O5S+ and a molecular weight of 696.59 g/mol. Its IUPAC name is 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
PubChem CID126619637
Molecular FormulaC27H35IN7O5S+
Molecular Weight696.59 g/mol
Exact Mass696.15
IUPAC Name3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
SMILESCC[n+]1c(CNC(=O)c2nc(CI)cnc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3CCS(=O)CC3)ccc21
InChIInChI=1S/C27H34IN7O5S/c1-2-34-21-6-5-19(40-17-24(36)33-7-10-41(38)11-8-33)12-22(21)35(16-20-4-3-9-39-20)23(34)15-31-27(37)25-26(29)30-14-18(13-28)32-25/h5-6,12,14,20H,2-4,7-11,13,15-17H2,1H3,(H2-,29,30,31,37)/p+1/t20-/m0/s1
InChIKeyLKUQVISGBOTAOU-FQEVSTJZSA-O
XLogP1.33
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.59
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122418575
3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane
CID 145120996
2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
CID 162327763
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
2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol
CID 145120972
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
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879
2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate
CID 140663865
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 145120908
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546629
2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]-1-pyrrolidin-1-ylethanone
CID 79775446

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide (CID 126619637) is 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide is CC[n+]1c(CNC(=O)c2nc(CI)cnc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3CCS(=O)CC3)ccc21.
What is the InChIKey of 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?
The InChIKey is LKUQVISGBOTAOU-FQEVSTJZSA-O. The full InChI is InChI=1S/C27H34IN7O5S/c1-2-34-21-6-5-19(40-17-24(36)33-7-10-41(38)11-8-33)12-22(21)35(16-20-4-3-9-39-20)23(34)15-31-27(37)25-26(29)30-14-18(13-28)32-25/h5-6,12,14,20H,2-4,7-11,13,15-17H2,1H3,(H2-,29,30,31,37)/p+1/t20-/m0/s1.
What are the key properties of 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide?
3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide has a molecular weight of 696.59 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 126619637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).