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)

C111H93F15N10O25S5 — CID 160529875

IUPAC8-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)
SMILESC=CCN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CNc1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.C[n+]1ccc(-c2cc3cc4ccc(N)cc4cc3oc2=O)cc1.C[n+]1ccc(-c2cc3cc4ccc(N5CCCC5)cc4cc3oc2=O)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C23H21N2O2.C21H19N2O2.C20H16N2O2.C19H14N2O2.5CHF3O3S/c1-24-10-6-16(7-11-24)21-14-19-12-17-4-5-20(25-8-2-3-9-25)13-18(17)15-22(19)27-23(21)26;1-4-9-25(3)20-6-5-17-12-19-14-21(16-7-10-24(2)11-8-16)23(26)27-22(19)15-18(17)13-20;1-22(2)18-5-4-15-10-17-12-19(14-6-8-23(3)9-7-14)21(24)25-20(17)13-16(15)11-18;1-21-17-4-3-14-9-16-11-18(13-5-7-22(2)8-6-13)20(23)24-19(16)12-15(14)10-17;1-21-6-4-12(5-7-21)17-10-15-8-13-2-3-16(20)9-14(13)11-18(15)23-19(17)22;5*2-1(3,4)8(5,6)7/h4-7,10-15H,2-3,8-9H2,1H3;4-8,10-15H,1,9H2,2-3H3;4-13H,1-3H3;3-12H,1-2H3;2-11,20H,1H3;5*(H,5,6,7)/q3*+1;;;;;;;/p-3
InChIKeyQVKARFBNSQHEHK-UHFFFAOYSA-K
MW2412.31 g/mol
LogP18.36
Rot. Bonds11

About 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)

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) (PubChem CID 160529875) has the molecular formula C111H93F15N10O25S5 and a molecular weight of 2412.31 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-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)
PubChem CID160529875
Molecular FormulaC111H93F15N10O25S5
Molecular Weight2412.31 g/mol
Exact Mass2410.47
IUPAC Name8-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)
SMILESC=CCN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CNc1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.C[n+]1ccc(-c2cc3cc4ccc(N)cc4cc3oc2=O)cc1.C[n+]1ccc(-c2cc3cc4ccc(N5CCCC5)cc4cc3oc2=O)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C23H21N2O2.C21H19N2O2.C20H16N2O2.C19H14N2O2.5CHF3O3S/c1-24-10-6-16(7-11-24)21-14-19-12-17-4-5-20(25-8-2-3-9-25)13-18(17)15-22(19)27-23(21)26;1-4-9-25(3)20-6-5-17-12-19-14-21(16-7-10-24(2)11-8-16)23(26)27-22(19)15-18(17)13-20;1-22(2)18-5-4-15-10-17-12-19(14-6-8-23(3)9-7-14)21(24)25-20(17)13-16(15)11-18;1-21-17-4-3-14-9-16-11-18(13-5-7-22(2)8-6-13)20(23)24-19(16)12-15(14)10-17;1-21-6-4-12(5-7-21)17-10-15-8-13-2-3-16(20)9-14(13)11-18(15)23-19(17)22;5*2-1(3,4)8(5,6)7/h4-7,10-15H,2-3,8-9H2,1H3;4-8,10-15H,1,9H2,2-3H3;4-13H,1-3H3;3-12H,1-2H3;2-11,20H,1H3;5*(H,5,6,7)/q3*+1;;;;;;;/p-3
InChIKeyQVKARFBNSQHEHK-UHFFFAOYSA-K
XLogP18.36
TPSA504.22 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.31
LogP ≤ 518.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate
CID 87649960
3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
CID 87648903
7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648388
4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648894
7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
CID 87648151
8-amino-3-pyridin-4-ylbenzo[g]chromen-2-one
CID 137366832
3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
CID 137366898
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
CID 87648362
N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
CID 177149606
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 167578800

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C=CCN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CN(C)c1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.CNc1ccc2cc3cc(-c4cc[n+](C)cc4)c(=O)oc3cc2c1.C[n+]1ccc(-c2cc3cc4ccc(N)cc4cc3oc2=O)cc1.C[n+]1ccc(-c2cc3cc4ccc(N5CCCC5)cc4cc3oc2=O)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is QVKARFBNSQHEHK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C23H21N2O2.C21H19N2O2.C20H16N2O2.C19H14N2O2.5CHF3O3S/c1-24-10-6-16(7-11-24)21-14-19-12-17-4-5-20(25-8-2-3-9-25)13-18(17)15-22(19)27-23(21)26;1-4-9-25(3)20-6-5-17-12-19-14-21(16-7-10-24(2)11-8-16)23(26)27-22(19)15-18(17)13-20;1-22(2)18-5-4-15-10-17-12-19(14-6-8-23(3)9-7-14)21(24)25-20(17)13-16(15)11-18;1-21-17-4-3-14-9-16-11-18(13-5-7-22(2)8-6-13)20(23)24-19(16)12-15(14)10-17;1-21-6-4-12(5-7-21)17-10-15-8-13-2-3-16(20)9-14(13)11-18(15)23-19(17)22;5*2-1(3,4)8(5,6)7/h4-7,10-15H,2-3,8-9H2,1H3;4-8,10-15H,1,9H2,2-3H3;4-13H,1-3H3;3-12H,1-2H3;2-11,20H,1H3;5*(H,5,6,7)/q3*+1;;;;;;;/p-3.
What are the key properties of 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)?
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) has a molecular weight of 2412.31 g/mol, XLogP of 18.36, 11 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160529875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).