2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid

C33H25Cl2N3O15S3 — CID 25230042

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cccc(C(=O)N4CCC(C(=O)Oc5c(Cl)cc(S(=O)(=O)O)cc5Cl)CC4)c3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C33H25Cl2N3O15S3/c34-20-12-15(54(43,44)45)13-21(35)28(20)53-33(42)14-8-10-38(11-9-14)31(39)19-3-1-2-16(25(19)32(40)41)24-17-4-6-22(36)29(55(46,47)48)26(17)52-27-18(24)5-7-23(37)30(27)56(49,50)51/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b36-22+
InChIKeyBXCIIENUNWSQSM-HPNXWYHWSA-N
MW870.68 g/mol
LogP4.47
Rot. Bonds8

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid (PubChem CID 25230042) has the molecular formula C33H25Cl2N3O15S3 and a molecular weight of 870.68 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid
PubChem CID25230042
Molecular FormulaC33H25Cl2N3O15S3
Molecular Weight870.68 g/mol
Exact Mass868.98
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cccc(C(=O)N4CCC(C(=O)Oc5c(Cl)cc(S(=O)(=O)O)cc5Cl)CC4)c3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C33H25Cl2N3O15S3/c34-20-12-15(54(43,44)45)13-21(35)28(20)53-33(42)14-8-10-38(11-9-14)31(39)19-3-1-2-16(25(19)32(40)41)24-17-4-6-22(36)29(55(46,47)48)26(17)52-27-18(24)5-7-23(37)30(27)56(49,50)51/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b36-22+
InChIKeyBXCIIENUNWSQSM-HPNXWYHWSA-N
XLogP4.47
TPSA310.03 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.68
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid;tris(N,N-diethylethanamine)
CID 25230041
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
CID 146622205
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
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-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
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
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
CID 161073307
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid (CID 25230042) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid is [H]/N=c1\ccc2c(-c3cccc(C(=O)N4CCC(C(=O)Oc5c(Cl)cc(S(=O)(=O)O)cc5Cl)CC4)c3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid?
The InChIKey is BXCIIENUNWSQSM-HPNXWYHWSA-N. The full InChI is InChI=1S/C33H25Cl2N3O15S3/c34-20-12-15(54(43,44)45)13-21(35)28(20)53-33(42)14-8-10-38(11-9-14)31(39)19-3-1-2-16(25(19)32(40)41)24-17-4-6-22(36)29(55(46,47)48)26(17)52-27-18(24)5-7-23(37)30(27)56(49,50)51/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b36-22+.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 870.68 g/mol, XLogP of 4.47, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 25230042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).