2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid

C37H38Cl4N2O9S2 — CID 118074290

IUPAC2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc4c(cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc1/C(=C\C(C)(C)C)CS(=O)(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N4CC
InChIInChI=1S/C37H38Cl4N2O9S2/c1-8-42-24-12-26-22(10-20(24)18(14-36(3,4)5)16-53(46,47)48)28(29-30(35(44)45)32(39)34(41)33(40)31(29)38)23-11-21-19(17-54(49,50)51)15-37(6,7)43(9-2)25(21)13-27(23)52-26/h10-15H,8-9,16-17H2,1-7H3,(H,44,45)(H,46,47,48)(H,49,50,51)/b18-14-,42-24+
InChIKeyIJAZDVHVKFLASR-KPTAVUSPSA-N
MW860.66 g/mol
LogP9.64
Rot. Bonds9

About 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid

2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid (PubChem CID 118074290) has the molecular formula C37H38Cl4N2O9S2 and a molecular weight of 860.66 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
PubChem CID118074290
Molecular FormulaC37H38Cl4N2O9S2
Molecular Weight860.66 g/mol
Exact Mass858.08
IUPAC Name2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc4c(cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc1/C(=C\C(C)(C)C)CS(=O)(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N4CC
InChIInChI=1S/C37H38Cl4N2O9S2/c1-8-42-24-12-26-22(10-20(24)18(14-36(3,4)5)16-53(46,47)48)28(29-30(35(44)45)32(39)34(41)33(40)31(29)38)23-11-21-19(17-54(49,50)51)15-37(6,7)43(9-2)25(21)13-27(23)52-26/h10-15H,8-9,16-17H2,1-7H3,(H,44,45)(H,46,47,48)(H,49,50,51)/b18-14-,42-24+
InChIKeyIJAZDVHVKFLASR-KPTAVUSPSA-N
XLogP9.64
TPSA174.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.66
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid with MolForge

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Related Compounds

[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 122423687
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid
CID 76743316
[13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid
CID 122591623
bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane
CID 176546408
(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
CID 58049203
2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid
CID 59141748
[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-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-9-yl]methanesulfonate
CID 155920599
2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid
CID 168817684
ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-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
CID 58350918
[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid;cobalt
CID 156719328
ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
CID 118074377

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid (CID 118074290) is 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid is CC/N=c1\cc2oc3cc4c(cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc1/C(=C\C(C)(C)C)CS(=O)(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N4CC.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid?
The InChIKey is IJAZDVHVKFLASR-KPTAVUSPSA-N. The full InChI is InChI=1S/C37H38Cl4N2O9S2/c1-8-42-24-12-26-22(10-20(24)18(14-36(3,4)5)16-53(46,47)48)28(29-30(35(44)45)32(39)34(41)33(40)31(29)38)23-11-21-19(17-54(49,50)51)15-37(6,7)43(9-2)25(21)13-27(23)52-26/h10-15H,8-9,16-17H2,1-7H3,(H,44,45)(H,46,47,48)(H,49,50,51)/b18-14-,42-24+.
What are the key properties of 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid?
2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid has a molecular weight of 860.66 g/mol, XLogP of 9.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid is sourced from PubChem (CID 118074290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).