disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate

C23H15N5Na2O8S2 — CID 102067134

IUPACdisodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCc1ccc([N+](=O)[O-])cc1/N=N/c1cc2cc(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H17N5O8S2.2Na/c1-14-7-8-18(28(29)30)13-19(14)25-27-21-10-15-9-20(26-24-17-5-3-2-4-6-17)22(37(31,32)33)11-16(15)12-23(21)38(34,35)36;;/h2-13H,1H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyUCOODVCVRSURNE-SRJQXOPESA-L
MW599.51 g/mol
LogP-0.30
Rot. Bonds7

About disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate

disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 102067134) has the molecular formula C23H15N5Na2O8S2 and a molecular weight of 599.51 g/mol. Its IUPAC name is disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID102067134
Molecular FormulaC23H15N5Na2O8S2
Molecular Weight599.51 g/mol
Exact Mass599.02
IUPAC Namedisodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCc1ccc([N+](=O)[O-])cc1/N=N/c1cc2cc(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H17N5O8S2.2Na/c1-14-7-8-18(28(29)30)13-19(14)25-27-21-10-15-9-20(26-24-17-5-3-2-4-6-17)22(37(31,32)33)11-16(15)12-23(21)38(34,35)36;;/h2-13H,1H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyUCOODVCVRSURNE-SRJQXOPESA-L
XLogP-0.30
TPSA206.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate
CID 175871458
(4-nitrophenyl)-phenyldiazene
CID 17222
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate (CID 102067134) is disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate is Cc1ccc([N+](=O)[O-])cc1/N=N/c1cc2cc(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is UCOODVCVRSURNE-SRJQXOPESA-L. The full InChI is InChI=1S/C23H17N5O8S2.2Na/c1-14-7-8-18(28(29)30)13-19(14)25-27-21-10-15-9-20(26-24-17-5-3-2-4-6-17)22(37(31,32)33)11-16(15)12-23(21)38(34,35)36;;/h2-13H,1H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;.
What are the key properties of disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate?
disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 599.51 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 102067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).