CID 137221822

C34H28N6Na3O11S3 — CID 137221822

IUPAC—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.[Na].[Na].[Na]
InChIInChI=1S/C34H28N6O11S3.3Na/c1-16-11-18(3-7-25(16)37-39-27-9-5-22-28(53(46,47)48)10-6-23(35)31(22)33(27)41)19-4-8-26(17(2)12-19)38-40-32-29(54(49,50)51)14-20-13-21(52(43,44)45)15-24(36)30(20)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/b39-37+,40-38+;;;
InChIKeyMJHXTWXTVSKOOI-WFQXTUNASA-N
MW861.80 g/mol
LogP6.28
Rot. Bonds8

About CID 137221822

CID 137221822 (PubChem CID 137221822) has the molecular formula C34H28N6Na3O11S3 and a molecular weight of 861.80 g/mol.

Molecular Properties

Compound NameCID 137221822
PubChem CID137221822
Molecular FormulaC34H28N6Na3O11S3
Molecular Weight861.80 g/mol
Exact Mass861.07
IUPAC Name—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.[Na].[Na].[Na]
InChIInChI=1S/C34H28N6O11S3.3Na/c1-16-11-18(3-7-25(16)37-39-27-9-5-22-28(53(46,47)48)10-6-23(35)31(22)33(27)41)19-4-8-26(17(2)12-19)38-40-32-29(54(49,50)51)14-20-13-21(52(43,44)45)15-24(36)30(20)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/b39-37+,40-38+;;;
InChIKeyMJHXTWXTVSKOOI-WFQXTUNASA-N
XLogP6.28
TPSA305.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.80
LogP ≤ 56.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 137221822 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

Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate
CID 136994134
4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 168758890
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135571055
CID 137180826
CID 137180826
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 159048827
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292

Frequently Asked Questions

What is the IUPAC name of CID 137221822?
The IUPAC name of CID 137221822 (CID 137221822) is not available.
What is the SMILES notation for CID 137221822?
The canonical SMILES for CID 137221822 is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.[Na].[Na].[Na].
What is the InChIKey of CID 137221822?
The InChIKey is MJHXTWXTVSKOOI-WFQXTUNASA-N. The full InChI is InChI=1S/C34H28N6O11S3.3Na/c1-16-11-18(3-7-25(16)37-39-27-9-5-22-28(53(46,47)48)10-6-23(35)31(22)33(27)41)19-4-8-26(17(2)12-19)38-40-32-29(54(49,50)51)14-20-13-21(52(43,44)45)15-24(36)30(20)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/b39-37+,40-38+;;;.
What are the key properties of CID 137221822?
CID 137221822 has a molecular weight of 861.80 g/mol, XLogP of 6.28, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221822 is sourced from PubChem (CID 137221822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).