CID 137221161

C35H29N9Na2O7S2 — CID 137221161

IUPAC—
SMILESCc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)cc1N.[Na].[Na]
InChIInChI=1S/C35H29N9O7S2.2Na/c1-19-15-28(27(37)18-26(19)36)42-39-24-11-7-20(8-12-24)21-9-13-25(14-10-21)41-43-33-29(52(46,47)48)16-22-17-30(53(49,50)51)34(35(45)31(22)32(33)38)44-40-23-5-3-2-4-6-23;;/h2-18,45H,36-38H2,1H3,(H,46,47,48)(H,49,50,51);;/b42-39+,43-41+,44-40+;;
InChIKeyLCXMJXVKXMSKLB-GLEUTNGMSA-N
MW797.79 g/mol
LogP8.25
Rot. Bonds9

About CID 137221161

CID 137221161 (PubChem CID 137221161) has the molecular formula C35H29N9Na2O7S2 and a molecular weight of 797.79 g/mol.

Molecular Properties

Compound NameCID 137221161
PubChem CID137221161
Molecular FormulaC35H29N9Na2O7S2
Molecular Weight797.79 g/mol
Exact Mass797.14
IUPAC Name—
SMILESCc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)cc1N.[Na].[Na]
InChIInChI=1S/C35H29N9O7S2.2Na/c1-19-15-28(27(37)18-26(19)36)42-39-24-11-7-20(8-12-24)21-9-13-25(14-10-21)41-43-33-29(52(46,47)48)16-22-17-30(53(49,50)51)34(35(45)31(22)32(33)38)44-40-23-5-3-2-4-6-23;;/h2-18,45H,36-38H2,1H3,(H,46,47,48)(H,49,50,51);;/b42-39+,43-41+,44-40+;;
InChIKeyLCXMJXVKXMSKLB-GLEUTNGMSA-N
XLogP8.25
TPSA281.19 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500797.79
LogP ≤ 58.25
H-Bond Donors ≤ 56
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 137221161 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

dipotassium;4-amino-3-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 102269726
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
CID 170844336
CID 170844336
CID 170854187
CID 170854187
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061
4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136734413
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970

Frequently Asked Questions

What is the IUPAC name of CID 137221161?
The IUPAC name of CID 137221161 (CID 137221161) is not available.
What is the SMILES notation for CID 137221161?
The canonical SMILES for CID 137221161 is Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)cc1N.[Na].[Na].
What is the InChIKey of CID 137221161?
The InChIKey is LCXMJXVKXMSKLB-GLEUTNGMSA-N. The full InChI is InChI=1S/C35H29N9O7S2.2Na/c1-19-15-28(27(37)18-26(19)36)42-39-24-11-7-20(8-12-24)21-9-13-25(14-10-21)41-43-33-29(52(46,47)48)16-22-17-30(53(49,50)51)34(35(45)31(22)32(33)38)44-40-23-5-3-2-4-6-23;;/h2-18,45H,36-38H2,1H3,(H,46,47,48)(H,49,50,51);;/b42-39+,43-41+,44-40+;;.
What are the key properties of CID 137221161?
CID 137221161 has a molecular weight of 797.79 g/mol, XLogP of 8.25, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221161 is sourced from PubChem (CID 137221161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).