hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate

C53H38Li6N4O20S4 — CID 154592104

IUPAChexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])c(O)c(C(=O)[O-])c2)c(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cc(C)c(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c4C)cc-3oc2c1.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C53H43N4O20S4.6Li/c1-23-13-25(3)47(57-79(69,70)33-19-37(52(63)64)49(58)38(20-33)53(65)66)27(5)45(23)54-31-11-12-34-40(18-31)77-41-22-39(43(81(74,75)76)21-36(41)44(34)35-9-7-8-10-42(35)80(71,72)73)55-46-24(2)14-26(4)48(28(46)6)56-78(67,68)32-16-29(50(59)60)15-30(17-32)51(61)62;;;;;;/h7-10,12-22,54,56-58H,1-6H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,71,72,73)(H,74,75,76);;;;;;/q-1;6*+1/p-5/b55-39+;;;;;;
InChIKeyIIUXVNCTTYGCET-LMEPFSCOSA-I
MW1220.81 g/mol
LogP-17.49
Rot. Bonds16

About hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate

hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 154592104) has the molecular formula C53H38Li6N4O20S4 and a molecular weight of 1220.81 g/mol. Its IUPAC name is hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namehexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID154592104
Molecular FormulaC53H38Li6N4O20S4
Molecular Weight1220.81 g/mol
Exact Mass1220.19
IUPAC Namehexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])c(O)c(C(=O)[O-])c2)c(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cc(C)c(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c4C)cc-3oc2c1.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C53H43N4O20S4.6Li/c1-23-13-25(3)47(57-79(69,70)33-19-37(52(63)64)49(58)38(20-33)53(65)66)27(5)45(23)54-31-11-12-34-40(18-31)77-41-22-39(43(81(74,75)76)21-36(41)44(34)35-9-7-8-10-42(35)80(71,72)73)55-46-24(2)14-26(4)48(28(46)6)56-78(67,68)32-16-29(50(59)60)15-30(17-32)51(61)62;;;;;;/h7-10,12-22,54,56-58H,1-6H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,71,72,73)(H,74,75,76);;;;;;/q-1;6*+1/p-5/b55-39+;;;;;;
InChIKeyIIUXVNCTTYGCET-LMEPFSCOSA-I
XLogP-17.49
TPSA426.63 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.81
LogP ≤ 5-17.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
nonasodium;9-[2-(1-adamantylsulfamoyl)phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;9-[2-[di(propan-2-yl)sulfamoyl]phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide);9-[2-(2,4,4-trimethylpentan-2-ylsulfamoyl)phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate
CID 160964697
tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)
CID 161192118
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid
CID 134486818
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
CID 135280338

Frequently Asked Questions

What is the IUPAC name of hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate (CID 154592104) is hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate is Cc1cc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])c(O)c(C(=O)[O-])c2)c(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cc(C)c(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)c4C)cc-3oc2c1.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is IIUXVNCTTYGCET-LMEPFSCOSA-I. The full InChI is InChI=1S/C53H43N4O20S4.6Li/c1-23-13-25(3)47(57-79(69,70)33-19-37(52(63)64)49(58)38(20-33)53(65)66)27(5)45(23)54-31-11-12-34-40(18-31)77-41-22-39(43(81(74,75)76)21-36(41)44(34)35-9-7-8-10-42(35)80(71,72)73)55-46-24(2)14-26(4)48(28(46)6)56-78(67,68)32-16-29(50(59)60)15-30(17-32)51(61)62;;;;;;/h7-10,12-22,54,56-58H,1-6H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,71,72,73)(H,74,75,76);;;;;;/q-1;6*+1/p-5/b55-39+;;;;;;.
What are the key properties of hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate?
hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 1220.81 g/mol, XLogP of -17.49, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 154592104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).