CID 170842432

C28H24ClN7NaO13S4 — CID 170842432

IUPAC—
SMILESCc1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(C)c(C)cc5S(=O)(=O)O)c(O)c34)n2)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C28H24ClN7O13S4.Na/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46;/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34);/b36-35+;
InChIKeyKXRRPYNLLNCQHW-KPYQYLATSA-N
MW853.25 g/mol
LogP4.82
Rot. Bonds10

About CID 170842432

CID 170842432 (PubChem CID 170842432) has the molecular formula C28H24ClN7NaO13S4 and a molecular weight of 853.25 g/mol.

Molecular Properties

Compound NameCID 170842432
PubChem CID170842432
Molecular FormulaC28H24ClN7NaO13S4
Molecular Weight853.25 g/mol
Exact Mass851.99
IUPAC Name—
SMILESCc1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(C)c(C)cc5S(=O)(=O)O)c(O)c34)n2)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C28H24ClN7O13S4.Na/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46;/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34);/b36-35+;
InChIKeyKXRRPYNLLNCQHW-KPYQYLATSA-N
XLogP4.82
TPSA325.16 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.25
LogP ≤ 54.82
H-Bond Donors ≤ 57
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

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-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853524
CID 170845523
CID 170845523
CID 137239117
CID 137239117
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
CID 19966396
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136694630
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136504341
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
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095405
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

Frequently Asked Questions

What is the IUPAC name of CID 170842432?
The IUPAC name of CID 170842432 (CID 170842432) is not available.
What is the SMILES notation for CID 170842432?
The canonical SMILES for CID 170842432 is Cc1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(C)c(C)cc5S(=O)(=O)O)c(O)c34)n2)c(S(=O)(=O)O)c1.[Na].
What is the InChIKey of CID 170842432?
The InChIKey is KXRRPYNLLNCQHW-KPYQYLATSA-N. The full InChI is InChI=1S/C28H24ClN7O13S4.Na/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46;/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34);/b36-35+;.
What are the key properties of CID 170842432?
CID 170842432 has a molecular weight of 853.25 g/mol, XLogP of 4.82, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842432 is sourced from PubChem (CID 170842432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).