CID 137239117

C23H14Cl2N6Na3O10S3 — CID 137239117

IUPAC—
SMILESO=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na].[Na].[Na]
InChIInChI=1S/C23H14Cl2N6O10S3.3Na/c24-21-27-22(25)29-23(28-21)26-15-9-12(42(33,34)35)7-11-8-16(43(36,37)38)18(19(32)17(11)15)31-30-14-6-5-10-3-1-2-4-13(10)20(14)44(39,40)41;;;/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);;;/b31-30+;;;
InChIKeyOQMNZHUXDUANSU-HUVHLSCJSA-N
MW770.47 g/mol
LogP3.95
Rot. Bonds7

About CID 137239117

CID 137239117 (PubChem CID 137239117) has the molecular formula C23H14Cl2N6Na3O10S3 and a molecular weight of 770.47 g/mol.

Molecular Properties

Compound NameCID 137239117
PubChem CID137239117
Molecular FormulaC23H14Cl2N6Na3O10S3
Molecular Weight770.47 g/mol
Exact Mass768.90
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na].[Na].[Na]
InChIInChI=1S/C23H14Cl2N6O10S3.3Na/c24-21-27-22(25)29-23(28-21)26-15-9-12(42(33,34)35)7-11-8-16(43(36,37)38)18(19(32)17(11)15)31-30-14-6-5-10-3-1-2-4-13(10)20(14)44(39,40)41;;;/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);;;/b31-30+;;;
InChIKeyOQMNZHUXDUANSU-HUVHLSCJSA-N
XLogP3.95
TPSA258.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.47
LogP ≤ 53.95
H-Bond Donors ≤ 55
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

5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142001621
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
CID 170845523
CID 170845523
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
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 135991323
CID 170842432
CID 170842432
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
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
CID 170840187
CID 170840187

Frequently Asked Questions

What is the IUPAC name of CID 137239117?
The IUPAC name of CID 137239117 (CID 137239117) is not available.
What is the SMILES notation for CID 137239117?
The canonical SMILES for CID 137239117 is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na].[Na].[Na].
What is the InChIKey of CID 137239117?
The InChIKey is OQMNZHUXDUANSU-HUVHLSCJSA-N. The full InChI is InChI=1S/C23H14Cl2N6O10S3.3Na/c24-21-27-22(25)29-23(28-21)26-15-9-12(42(33,34)35)7-11-8-16(43(36,37)38)18(19(32)17(11)15)31-30-14-6-5-10-3-1-2-4-13(10)20(14)44(39,40)41;;;/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);;;/b31-30+;;;.
What are the key properties of CID 137239117?
CID 137239117 has a molecular weight of 770.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137239117 is sourced from PubChem (CID 137239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).