CID 137242219

C34H24N8Na2O10S2 — CID 137242219

IUPAC—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12.[Na].[Na]
InChIInChI=1S/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/b37-36+,40-38+,41-39+;;
InChIKeyZBZNKKZLZBXKBC-NQJWOQTRSA-N
MW814.73 g/mol
LogP8.39
Rot. Bonds10

About CID 137242219

CID 137242219 (PubChem CID 137242219) has the molecular formula C34H24N8Na2O10S2 and a molecular weight of 814.73 g/mol.

Molecular Properties

Compound NameCID 137242219
PubChem CID137242219
Molecular FormulaC34H24N8Na2O10S2
Molecular Weight814.73 g/mol
Exact Mass814.09
IUPAC Name—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12.[Na].[Na]
InChIInChI=1S/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/b37-36+,40-38+,41-39+;;
InChIKeyZBZNKKZLZBXKBC-NQJWOQTRSA-N
XLogP8.39
TPSA292.52 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.73
LogP ≤ 58.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
ACID BLACK 41 (C.I. 20480)
CID 137228286
2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
CID 135968934
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
CID 170845335
CID 170845335
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970

Frequently Asked Questions

What is the IUPAC name of CID 137242219?
The IUPAC name of CID 137242219 (CID 137242219) is not available.
What is the SMILES notation for CID 137242219?
The canonical SMILES for CID 137242219 is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5)cc4)cc3)c(O)c12.[Na].[Na].
What is the InChIKey of CID 137242219?
The InChIKey is ZBZNKKZLZBXKBC-NQJWOQTRSA-N. The full InChI is InChI=1S/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/b37-36+,40-38+,41-39+;;.
What are the key properties of CID 137242219?
CID 137242219 has a molecular weight of 814.73 g/mol, XLogP of 8.39, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137242219 is sourced from PubChem (CID 137242219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).