9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid

C40H37N3O13S3 — CID 162054143

IUPAC9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid
SMILESCOC(=O)CCCN(C)C(=O)c1ccccc1-c1c2cc(S(=O)(=O)O)/c(=N/Cc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCc3ccccc3S(=O)(=O)O)ccc12
InChIInChI=1S/C40H37N3O13S3/c1-43(19-7-12-38(44)55-2)40(45)30-10-5-4-9-29(30)39-31-18-15-27(41-24-26-8-3-6-11-36(26)58(49,50)51)20-34(31)56-35-22-33(37(21-32(35)39)59(52,53)54)42-23-25-13-16-28(17-14-25)57(46,47)48/h3-6,8-11,13-18,20-22,41H,7,12,19,23-24H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-33+
InChIKeyLTINBLKTSLDYCD-JBXJJHIASA-N
MW863.94 g/mol
LogP5.68
Rot. Bonds14

About 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid

9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid (PubChem CID 162054143) has the molecular formula C40H37N3O13S3 and a molecular weight of 863.94 g/mol. Its IUPAC name is 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid.

Molecular Properties

Compound Name9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid
PubChem CID162054143
Molecular FormulaC40H37N3O13S3
Molecular Weight863.94 g/mol
Exact Mass863.15
IUPAC Name9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid
SMILESCOC(=O)CCCN(C)C(=O)c1ccccc1-c1c2cc(S(=O)(=O)O)/c(=N/Cc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCc3ccccc3S(=O)(=O)O)ccc12
InChIInChI=1S/C40H37N3O13S3/c1-43(19-7-12-38(44)55-2)40(45)30-10-5-4-9-29(30)39-31-18-15-27(41-24-26-8-3-6-11-36(26)58(49,50)51)20-34(31)56-35-22-33(37(21-32(35)39)59(52,53)54)42-23-25-13-16-28(17-14-25)57(46,47)48/h3-6,8-11,13-18,20-22,41H,7,12,19,23-24H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-33+
InChIKeyLTINBLKTSLDYCD-JBXJJHIASA-N
XLogP5.68
TPSA247.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.94
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
CID 153443735
methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87619727
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 90875216
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 89166905
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid?
The IUPAC name of 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid (CID 162054143) is 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid.
What is the SMILES notation for 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid?
The canonical SMILES for 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid is COC(=O)CCCN(C)C(=O)c1ccccc1-c1c2cc(S(=O)(=O)O)/c(=N/Cc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCc3ccccc3S(=O)(=O)O)ccc12.
What is the InChIKey of 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid?
The InChIKey is LTINBLKTSLDYCD-JBXJJHIASA-N. The full InChI is InChI=1S/C40H37N3O13S3/c1-43(19-7-12-38(44)55-2)40(45)30-10-5-4-9-29(30)39-31-18-15-27(41-24-26-8-3-6-11-36(26)58(49,50)51)20-34(31)56-35-22-33(37(21-32(35)39)59(52,53)54)42-23-25-13-16-28(17-14-25)57(46,47)48/h3-6,8-11,13-18,20-22,41H,7,12,19,23-24H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-33+.
What are the key properties of 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid?
9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid has a molecular weight of 863.94 g/mol, XLogP of 5.68, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid is sourced from PubChem (CID 162054143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).