7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate

C17H18N2O6S — CID 87649960

IUPAC7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate
SMILESCN(C)c1ccc2cc(-c3cc[n+](C)cc3)c(=O)oc2c1.O=S(=O)([O-])O
InChIInChI=1S/C17H17N2O2.H2O4S/c1-18(2)14-5-4-13-10-15(17(20)21-16(13)11-14)12-6-8-19(3)9-7-12;1-5(2,3)4/h4-11H,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyHPTGVBRZAJKRPV-UHFFFAOYSA-M
MW378.41 g/mol
LogP1.36
Rot. Bonds2

About 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate

7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate (PubChem CID 87649960) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate.

Molecular Properties

Compound Name7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate
PubChem CID87649960
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate
SMILESCN(C)c1ccc2cc(-c3cc[n+](C)cc3)c(=O)oc2c1.O=S(=O)([O-])O
InChIInChI=1S/C17H17N2O2.H2O4S/c1-18(2)14-5-4-13-10-15(17(20)21-16(13)11-14)12-6-8-19(3)9-7-12;1-5(2,3)4/h4-11H,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyHPTGVBRZAJKRPV-UHFFFAOYSA-M
XLogP1.36
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
CID 87648151
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648388
3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
CID 87648362
7-(dimethylamino)-3-pyrimidin-2-ylchromen-2-one
CID 58667740
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
8-amino-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-(methylamino)-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-[methyl(prop-2-enyl)amino]-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;3-(1-methylpyridin-1-ium-4-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one;pentakis(trifluoromethanesulfonate)
CID 160529875
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 87679527
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate?
The IUPAC name of 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate (CID 87649960) is 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate.
What is the SMILES notation for 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate?
The canonical SMILES for 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate is CN(C)c1ccc2cc(-c3cc[n+](C)cc3)c(=O)oc2c1.O=S(=O)([O-])O.
What is the InChIKey of 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate?
The InChIKey is HPTGVBRZAJKRPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2O2.H2O4S/c1-18(2)14-5-4-13-10-15(17(20)21-16(13)11-14)12-6-8-19(3)9-7-12;1-5(2,3)4/h4-11H,1-3H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate?
7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate has a molecular weight of 378.41 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate is sourced from PubChem (CID 87649960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).