ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane

C39H56N4O4S — CID 162161563

IUPACethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
SMILESC/N=N/c1ccc(/N=N/c2c(SOOO)cc3ccccc3c2O)cc1.CC.CC.CC.CCC.CCC.c1ccc2ccccc2c1
InChIInChI=1S/C17H14N4O4S.C10H8.2C3H8.3C2H6/c1-18-19-12-6-8-13(9-7-12)20-21-16-15(26-25-24-23)10-11-4-2-3-5-14(11)17(16)22;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-2;3*1-2/h2-10,22-23H,1H3;1-8H;2*3H2,1-2H3;3*1-2H3/b19-18+,21-20+;;;;;;
InChIKeyZMNYIQPONYOTOR-AXPIDKASSA-N
MW676.97 g/mol
LogP14.85
Rot. Bonds6

About ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane

ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane (PubChem CID 162161563) has the molecular formula C39H56N4O4S and a molecular weight of 676.97 g/mol. Its IUPAC name is ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane.

Molecular Properties

Compound Nameethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
PubChem CID162161563
Molecular FormulaC39H56N4O4S
Molecular Weight676.97 g/mol
Exact Mass676.40
IUPAC Nameethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
SMILESC/N=N/c1ccc(/N=N/c2c(SOOO)cc3ccccc3c2O)cc1.CC.CC.CC.CCC.CCC.c1ccc2ccccc2c1
InChIInChI=1S/C17H14N4O4S.C10H8.2C3H8.3C2H6/c1-18-19-12-6-8-13(9-7-12)20-21-16-15(26-25-24-23)10-11-4-2-3-5-14(11)17(16)22;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-2;3*1-2/h2-10,22-23H,1H3;1-8H;2*3H2,1-2H3;3*1-2H3/b19-18+,21-20+;;;;;;
InChIKeyZMNYIQPONYOTOR-AXPIDKASSA-N
XLogP14.85
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 514.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 137046301
ethane;3-methyl-2-[[4-(methyldiazenyl)phenyl]diazenyl]naphthalen-1-ol;naphthalene;propane
CID 136648288
ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;naphthalene;propane
CID 136648699
butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane
CID 158181040
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
CID 160903033
8-amino-2,7-bis(phenyldiazenyl)-3-(trioxidanylsulfanyl)naphthalen-1-ol;8-amino-2-(naphthalen-2-yldiazenyl)-7-phenyldiazenyl-3-(trioxidanylsulfanyl)naphthalen-1-ol;8-amino-7-(naphthalen-2-yldiazenyl)-2-phenyldiazenyl-6-(trioxidanylsulfanyl)naphthalen-1-ol;ethane;methanesulfonic acid;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;methyl-[4-(methyldiazenyl)naphthalen-1-yl]diazene;5-methyl-1,2,3,4-tetrahydronaphthalene;naphthalene
CID 161341978
N-[6-[[2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135978892
6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135978946
2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135992795
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135980683
ethane;methyl-(4-methylphenyl)diazene;naphthalene;propane
CID 91223806

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?
The IUPAC name of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane (CID 162161563) is ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane.
What is the SMILES notation for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?
The canonical SMILES for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane is C/N=N/c1ccc(/N=N/c2c(SOOO)cc3ccccc3c2O)cc1.CC.CC.CC.CCC.CCC.c1ccc2ccccc2c1.
What is the InChIKey of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?
The InChIKey is ZMNYIQPONYOTOR-AXPIDKASSA-N. The full InChI is InChI=1S/C17H14N4O4S.C10H8.2C3H8.3C2H6/c1-18-19-12-6-8-13(9-7-12)20-21-16-15(26-25-24-23)10-11-4-2-3-5-14(11)17(16)22;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-2;3*1-2/h2-10,22-23H,1H3;1-8H;2*3H2,1-2H3;3*1-2H3/b19-18+,21-20+;;;;;;.
What are the key properties of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?
ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane has a molecular weight of 676.97 g/mol, XLogP of 14.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane is sourced from PubChem (CID 162161563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).