CID 137206206

C24H16Cl2N6Na3O10S3 — CID 137206206

IUPAC—
SMILESCN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1.[Na].[Na].[Na]
InChIInChI=1S/C24H16Cl2N6O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/b31-30+;;;
InChIKeyOWRGTQHZOVVSTM-HUVHLSCJSA-N
MW784.50 g/mol
LogP3.97
Rot. Bonds7

About CID 137206206

CID 137206206 (PubChem CID 137206206) has the molecular formula C24H16Cl2N6Na3O10S3 and a molecular weight of 784.50 g/mol.

Molecular Properties

Compound NameCID 137206206
PubChem CID137206206
Molecular FormulaC24H16Cl2N6Na3O10S3
Molecular Weight784.50 g/mol
Exact Mass782.92
IUPAC Name—
SMILESCN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1.[Na].[Na].[Na]
InChIInChI=1S/C24H16Cl2N6O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/b31-30+;;;
InChIKeyOWRGTQHZOVVSTM-HUVHLSCJSA-N
XLogP3.97
TPSA249.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.50
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
CID 131883295
CID 131883295
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
CID 101285665
2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135965426
CID 137239117
CID 137239117
4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 165367348
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 136613962
5-[[4-chloro-6-[[3-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356

Frequently Asked Questions

What is the IUPAC name of CID 137206206?
The IUPAC name of CID 137206206 (CID 137206206) is not available.
What is the SMILES notation for CID 137206206?
The canonical SMILES for CID 137206206 is CN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1.[Na].[Na].[Na].
What is the InChIKey of CID 137206206?
The InChIKey is OWRGTQHZOVVSTM-HUVHLSCJSA-N. The full InChI is InChI=1S/C24H16Cl2N6O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/b31-30+;;;.
What are the key properties of CID 137206206?
CID 137206206 has a molecular weight of 784.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137206206 is sourced from PubChem (CID 137206206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).