CID 173322328

C22H14Cl2N4Na4O16S4 — CID 173322328

IUPAC—
SMILESO=S(=O)(O)c1cc(Cl)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C22H14Cl2N4O16S4.4Na/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44;;;;/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/b27-25+,28-26+;;;;
InChIKeyYRBCDNXUEQFMQX-PASCWWRVSA-N
MW881.50 g/mol
LogP3.26
Rot. Bonds8

About CID 173322328

CID 173322328 (PubChem CID 173322328) has the molecular formula C22H14Cl2N4Na4O16S4 and a molecular weight of 881.50 g/mol.

Molecular Properties

Compound NameCID 173322328
PubChem CID173322328
Molecular FormulaC22H14Cl2N4Na4O16S4
Molecular Weight881.50 g/mol
Exact Mass879.83
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Cl)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C22H14Cl2N4O16S4.4Na/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44;;;;/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/b27-25+,28-26+;;;;
InChIKeyYRBCDNXUEQFMQX-PASCWWRVSA-N
XLogP3.26
TPSA347.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.50
LogP ≤ 53.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 3023880
[5-chloro-2-[[7-[[4-chloro-2-[hydroxy(oxo)phosphaniumyl]oxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenoxy]-hydroxy-oxophosphanium
CID 136638216
3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136771585
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 3791964
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136740113
5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 142756628
CID 156592425
CID 156592425

Frequently Asked Questions

What is the IUPAC name of CID 173322328?
The IUPAC name of CID 173322328 (CID 173322328) is not available.
What is the SMILES notation for CID 173322328?
The canonical SMILES for CID 173322328 is O=S(=O)(O)c1cc(Cl)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 173322328?
The InChIKey is YRBCDNXUEQFMQX-PASCWWRVSA-N. The full InChI is InChI=1S/C22H14Cl2N4O16S4.4Na/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44;;;;/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/b27-25+,28-26+;;;;.
What are the key properties of CID 173322328?
CID 173322328 has a molecular weight of 881.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173322328 is sourced from PubChem (CID 173322328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).