CID 170845335

C36H29N7Na3O13S3 — CID 170845335

IUPAC—
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(O)cc1.[Na].[Na].[Na]
InChIInChI=1S/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/b40-38+,42-41+,43-39+;;;
InChIKeyCTAFEGZQCYBZKI-OSUGPZLGSA-N
MW932.83 g/mol
LogP7.36
Rot. Bonds12

About CID 170845335

CID 170845335 (PubChem CID 170845335) has the molecular formula C36H29N7Na3O13S3 and a molecular weight of 932.83 g/mol.

Molecular Properties

Compound NameCID 170845335
PubChem CID170845335
Molecular FormulaC36H29N7Na3O13S3
Molecular Weight932.83 g/mol
Exact Mass932.07
IUPAC Name—
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(O)cc1.[Na].[Na].[Na]
InChIInChI=1S/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/b40-38+,42-41+,43-39+;;;
InChIKeyCTAFEGZQCYBZKI-OSUGPZLGSA-N
XLogP7.36
TPSA322.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.83
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

CID 170844336
CID 170844336
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
CID 137242219
CID 137242219
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
ACID BLACK 41 (C.I. 20480)
CID 137228286
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
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
CID 135968934
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691

Frequently Asked Questions

What is the IUPAC name of CID 170845335?
The IUPAC name of CID 170845335 (CID 170845335) is not available.
What is the SMILES notation for CID 170845335?
The canonical SMILES for CID 170845335 is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(O)cc1.[Na].[Na].[Na].
What is the InChIKey of CID 170845335?
The InChIKey is CTAFEGZQCYBZKI-OSUGPZLGSA-N. The full InChI is InChI=1S/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/b40-38+,42-41+,43-39+;;;.
What are the key properties of CID 170845335?
CID 170845335 has a molecular weight of 932.83 g/mol, XLogP of 7.36, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845335 is sourced from PubChem (CID 170845335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).