dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate

C29H24N4O9S3 — CID 58234116

IUPACdimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c2ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)OC)cc34)cc2c1
InChIInChI=1S/C29H24N4O9S3/c1-40-43(34,35)22-10-12-25-26(17-22)28(14-13-27(25)32-30-20-7-5-4-6-8-20)33-31-21-9-11-24-19(15-21)16-23(44(36,37)41-2)18-29(24)45(38,39)42-3/h4-18H,1-3H3/b32-30+,33-31+
InChIKeyNJGRTPBGLPQIOJ-RRPBDJRISA-N
MW668.73 g/mol
LogP6.83
Rot. Bonds10

About dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate

dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate (PubChem CID 58234116) has the molecular formula C29H24N4O9S3 and a molecular weight of 668.73 g/mol. Its IUPAC name is dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
PubChem CID58234116
Molecular FormulaC29H24N4O9S3
Molecular Weight668.73 g/mol
Exact Mass668.07
IUPAC Namedimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c2ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)OC)cc34)cc2c1
InChIInChI=1S/C29H24N4O9S3/c1-40-43(34,35)22-10-12-25-26(17-22)28(14-13-27(25)32-30-20-7-5-4-6-8-20)33-31-21-9-11-24-19(15-21)16-23(44(36,37)41-2)18-29(24)45(38,39)42-3/h4-18H,1-3H3/b32-30+,33-31+
InChIKeyNJGRTPBGLPQIOJ-RRPBDJRISA-N
XLogP6.83
TPSA179.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.73
LogP ≤ 56.83
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

Analyze dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate with MolForge

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Related Compounds

3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 23591280
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 159186272
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492559
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
CID 170840867
CID 170840867
methyl 6-(cyclopropen-1-yl)-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 143098265
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
CID 102407197

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?
The IUPAC name of dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate (CID 58234116) is dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.
What is the SMILES notation for dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?
The canonical SMILES for dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate is COS(=O)(=O)c1cc(S(=O)(=O)OC)c2ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)OC)cc34)cc2c1.
What is the InChIKey of dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?
The InChIKey is NJGRTPBGLPQIOJ-RRPBDJRISA-N. The full InChI is InChI=1S/C29H24N4O9S3/c1-40-43(34,35)22-10-12-25-26(17-22)28(14-13-27(25)32-30-20-7-5-4-6-8-20)33-31-21-9-11-24-19(15-21)16-23(44(36,37)41-2)18-29(24)45(38,39)42-3/h4-18H,1-3H3/b32-30+,33-31+.
What are the key properties of dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?
dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate has a molecular weight of 668.73 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate is sourced from PubChem (CID 58234116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).