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)

C51H70Cl2N6O15S3 — CID 25230041

IUPAC2-(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)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.[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/C33H25Cl2N3O15S3.3C6H15N/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;3*1-4-7(5-2)6-3/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51);3*4-6H2,1-3H3/b36-22+;;;
InChIKeyOSJXJJYHNPRERS-AYYLUVJUSA-N
MW1174.25 g/mol
LogP8.51
Rot. Bonds17

About 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)

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) (PubChem CID 25230041) has the molecular formula C51H70Cl2N6O15S3 and a molecular weight of 1174.25 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;tris(N,N-diethylethanamine).

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;tris(N,N-diethylethanamine)
PubChem CID25230041
Molecular FormulaC51H70Cl2N6O15S3
Molecular Weight1174.25 g/mol
Exact Mass1172.34
IUPAC Name2-(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)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.[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/C33H25Cl2N3O15S3.3C6H15N/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;3*1-4-7(5-2)6-3/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51);3*4-6H2,1-3H3/b36-22+;;;
InChIKeyOSJXJJYHNPRERS-AYYLUVJUSA-N
XLogP8.51
TPSA319.75 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.25
LogP ≤ 58.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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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;tris(N,N-diethylethanamine)?
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;tris(N,N-diethylethanamine) (CID 25230041) is 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).
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;tris(N,N-diethylethanamine)?
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;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.[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;tris(N,N-diethylethanamine)?
The InChIKey is OSJXJJYHNPRERS-AYYLUVJUSA-N. The full InChI is InChI=1S/C33H25Cl2N3O15S3.3C6H15N/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;3*1-4-7(5-2)6-3/h1-7,12-14,36H,8-11,37H2,(H,40,41)(H,43,44,45)(H,46,47,48)(H,49,50,51);3*4-6H2,1-3H3/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;tris(N,N-diethylethanamine)?
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) has a molecular weight of 1174.25 g/mol, XLogP of 8.51, 17 rotatable bonds, 6 hydrogen bond donors, and 16 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;tris(N,N-diethylethanamine) is sourced from PubChem (CID 25230041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).