2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid

C30H24N4O10S — CID 173479720

IUPAC2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(O)c4)c3oc-2c1
InChIInChI=1S/C30H24N4O10S/c31-15-5-7-19-24(11-15)44-28-20(27(19)17-3-1-2-4-18(17)30(40)41)8-9-21(32)29(28)45(42,43)33-16-6-10-22(23(35)12-16)34(13-25(36)37)14-26(38)39/h1-12,31,33,35H,13-14,32H2,(H,36,37)(H,38,39)(H,40,41)/b31-15+
InChIKeyGGHQQDKQNSXJRT-IBBHUPRXSA-N
MW632.61 g/mol
LogP3.45
Rot. Bonds10

About 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid

2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid (PubChem CID 173479720) has the molecular formula C30H24N4O10S and a molecular weight of 632.61 g/mol. Its IUPAC name is 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
PubChem CID173479720
Molecular FormulaC30H24N4O10S
Molecular Weight632.61 g/mol
Exact Mass632.12
IUPAC Name2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(O)c4)c3oc-2c1
InChIInChI=1S/C30H24N4O10S/c31-15-5-7-19-24(11-15)44-28-20(27(19)17-3-1-2-4-18(17)30(40)41)8-9-21(32)29(28)45(42,43)33-16-6-10-22(23(35)12-16)34(13-25(36)37)14-26(38)39/h1-12,31,33,35H,13-14,32H2,(H,36,37)(H,38,39)(H,40,41)/b31-15+
InChIKeyGGHQQDKQNSXJRT-IBBHUPRXSA-N
XLogP3.45
TPSA244.55 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
CID 173479267
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
CID 59435230

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid (CID 173479720) is 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(O)c4)c3oc-2c1.
What is the InChIKey of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The InChIKey is GGHQQDKQNSXJRT-IBBHUPRXSA-N. The full InChI is InChI=1S/C30H24N4O10S/c31-15-5-7-19-24(11-15)44-28-20(27(19)17-3-1-2-4-18(17)30(40)41)8-9-21(32)29(28)45(42,43)33-16-6-10-22(23(35)12-16)34(13-25(36)37)14-26(38)39/h1-12,31,33,35H,13-14,32H2,(H,36,37)(H,38,39)(H,40,41)/b31-15+.
What are the key properties of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid has a molecular weight of 632.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 173479720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).