2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid

C39H37F4N2O8S3+ — CID 153443715

IUPAC2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid
SMILESCN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2c1c(F)c(F)c(SCC(=O)O)c(F)c1F)C(CS(=O)(=O)O)=CC(C)(C)[N+]=3Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C39H36F4N2O8S3/c1-38(2)16-21(19-55(48,49)50)25-14-26-28(15-29(25)45(38)17-20-7-10-23(11-8-20)56(51,52)53)39(3,4)27-13-22(44(5)6)9-12-24(27)31(26)32-33(40)35(42)37(36(43)34(32)41)54-18-30(46)47/h7-16H,17-19H2,1-6H3,(H2-,46,47,48,49,50,51,52,53)/p+1
InChIKeyDBYSXLJYNLNRCB-UHFFFAOYSA-O
MW833.92 g/mol
LogP5.37
Rot. Bonds10

About 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid

2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid (PubChem CID 153443715) has the molecular formula C39H37F4N2O8S3+ and a molecular weight of 833.92 g/mol. Its IUPAC name is 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid
PubChem CID153443715
Molecular FormulaC39H37F4N2O8S3+
Molecular Weight833.92 g/mol
Exact Mass833.16
IUPAC Name2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid
SMILESCN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2c1c(F)c(F)c(SCC(=O)O)c(F)c1F)C(CS(=O)(=O)O)=CC(C)(C)[N+]=3Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C39H36F4N2O8S3/c1-38(2)16-21(19-55(48,49)50)25-14-26-28(15-29(25)45(38)17-20-7-10-23(11-8-20)56(51,52)53)39(3,4)27-13-22(44(5)6)9-12-24(27)31(26)32-33(40)35(42)37(36(43)34(32)41)54-18-30(46)47/h7-16H,17-19H2,1-6H3,(H2-,46,47,48,49,50,51,52,53)/p+1
InChIKeyDBYSXLJYNLNRCB-UHFFFAOYSA-O
XLogP5.37
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.92
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid
CID 170937065
[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid
CID 88555180
2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate
CID 58214350
2-(4-sulfophenyl)acetic acid
CID 5205069
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid
CID 12922656
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid
CID 117342168
3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)
CID 167312893

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid (CID 153443715) is 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid is CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2c1c(F)c(F)c(SCC(=O)O)c(F)c1F)C(CS(=O)(=O)O)=CC(C)(C)[N+]=3Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid?
The InChIKey is DBYSXLJYNLNRCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36F4N2O8S3/c1-38(2)16-21(19-55(48,49)50)25-14-26-28(15-29(25)45(38)17-20-7-10-23(11-8-20)56(51,52)53)39(3,4)27-13-22(44(5)6)9-12-24(27)31(26)32-33(40)35(42)37(36(43)34(32)41)54-18-30(46)47/h7-16H,17-19H2,1-6H3,(H2-,46,47,48,49,50,51,52,53)/p+1.
What are the key properties of 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid?
2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid has a molecular weight of 833.92 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid is sourced from PubChem (CID 153443715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).