2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium

C39H62N7O5S+ — CID 68701810

IUPAC2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1
InChIInChI=1S/C23H26N6O5S.C16H36N/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28);5-16H2,1-4H3/q;+1
InChIKeyKRWTVZIMMDEJAC-UHFFFAOYSA-N
MW741.04 g/mol
LogP7.34
Rot. Bonds22

About 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium

2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium (PubChem CID 68701810) has the molecular formula C39H62N7O5S+ and a molecular weight of 741.04 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
PubChem CID68701810
Molecular FormulaC39H62N7O5S+
Molecular Weight741.04 g/mol
Exact Mass740.45
IUPAC Name2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1
InChIInChI=1S/C23H26N6O5S.C16H36N/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28);5-16H2,1-4H3/q;+1
InChIKeyKRWTVZIMMDEJAC-UHFFFAOYSA-N
XLogP7.34
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
CID 68699737
CID 68699737
N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68994277
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992801
N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 122642856
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59352972
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium?
The IUPAC name of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium (CID 68701810) is 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium.
What is the SMILES notation for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium?
The canonical SMILES for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1.
What is the InChIKey of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium?
The InChIKey is KRWTVZIMMDEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S.C16H36N/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28);5-16H2,1-4H3/q;+1.
What are the key properties of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium?
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium has a molecular weight of 741.04 g/mol, XLogP of 7.34, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium is sourced from PubChem (CID 68701810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).