CID 170840867

C33H24N6Na4O13S4 — CID 170840867

IUPAC—
SMILESCc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C33H24N6O13S4.4Na/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52;;;;/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/b35-34+,38-36+,39-37+;;;;
InChIKeyAXOJKTQBCXATCF-VCJRBJFNSA-N
MW932.81 g/mol
LogP6.72
Rot. Bonds10

About CID 170840867

CID 170840867 (PubChem CID 170840867) has the molecular formula C33H24N6Na4O13S4 and a molecular weight of 932.81 g/mol.

Molecular Properties

Compound NameCID 170840867
PubChem CID170840867
Molecular FormulaC33H24N6Na4O13S4
Molecular Weight932.81 g/mol
Exact Mass931.99
IUPAC Name—
SMILESCc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C33H24N6O13S4.4Na/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52;;;;/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/b35-34+,38-36+,39-37+;;;;
InChIKeyAXOJKTQBCXATCF-VCJRBJFNSA-N
XLogP6.72
TPSA311.87 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.81
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
CID 18343815
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
CID 130311482
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900

Frequently Asked Questions

What is the IUPAC name of CID 170840867?
The IUPAC name of CID 170840867 (CID 170840867) is not available.
What is the SMILES notation for CID 170840867?
The canonical SMILES for CID 170840867 is Cc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170840867?
The InChIKey is AXOJKTQBCXATCF-VCJRBJFNSA-N. The full InChI is InChI=1S/C33H24N6O13S4.4Na/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52;;;;/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/b35-34+,38-36+,39-37+;;;;.
What are the key properties of CID 170840867?
CID 170840867 has a molecular weight of 932.81 g/mol, XLogP of 6.72, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840867 is sourced from PubChem (CID 170840867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).