(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium

C18H24N6O2S — CID 73213357

IUPAC(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
InChIInChI=1S/C10H9N4O2S.C8H15N2/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,11H2;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyMQVXPXGEOJKLLJ-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.57
Rot. Bonds6

About (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium

(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium (PubChem CID 73213357) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium
PubChem CID73213357
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1
InChIInChI=1S/C10H9N4O2S.C8H15N2/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,11H2;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyMQVXPXGEOJKLLJ-UHFFFAOYSA-N
XLogP2.57
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium?
The IUPAC name of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium (CID 73213357) is (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium.
What is the SMILES notation for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium?
The canonical SMILES for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium is CCCCn1cc[n+](C)c1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.
What is the InChIKey of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium?
The InChIKey is MQVXPXGEOJKLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N4O2S.C8H15N2/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,11H2;6-8H,3-5H2,1-2H3/q-1;+1.
What are the key properties of (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium?
(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium has a molecular weight of 388.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium is sourced from PubChem (CID 73213357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).