butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane

C54H76N4O — CID 158181040

IUPACbutane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane
SMILESC/N=N/c1c(C)cc2ccccc2c1O.C/N=N/c1ccc(C)cc1.CC.CC.CCC.CCC.CCCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C12H12N2O.2C10H8.C8H10N2.C4H10.2C3H8.2C2H6/c1-8-7-9-5-3-4-6-10(9)12(15)11(8)14-13-2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-7-3-5-8(6-4-7)10-9-2;1-3-4-2;2*1-3-2;2*1-2/h3-7,15H,1-2H3;2*1-8H;3-6H,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/b14-13+;;;10-9+;;;;;
InChIKeyFYPCZEIHMUXAQV-VPTSSNSESA-N
MW797.23 g/mol
LogP18.65
Rot. Bonds3

About butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane

butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane (PubChem CID 158181040) has the molecular formula C54H76N4O and a molecular weight of 797.23 g/mol. Its IUPAC name is butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane.

Molecular Properties

Compound Namebutane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane
PubChem CID158181040
Molecular FormulaC54H76N4O
Molecular Weight797.23 g/mol
Exact Mass796.60
IUPAC Namebutane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane
SMILESC/N=N/c1c(C)cc2ccccc2c1O.C/N=N/c1ccc(C)cc1.CC.CC.CCC.CCC.CCCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C12H12N2O.2C10H8.C8H10N2.C4H10.2C3H8.2C2H6/c1-8-7-9-5-3-4-6-10(9)12(15)11(8)14-13-2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-7-3-5-8(6-4-7)10-9-2;1-3-4-2;2*1-3-2;2*1-2/h3-7,15H,1-2H3;2*1-8H;3-6H,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/b14-13+;;;10-9+;;;;;
InChIKeyFYPCZEIHMUXAQV-VPTSSNSESA-N
XLogP18.65
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 518.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;naphthalene;propane
CID 136648699
ethane;3-methyl-2-[[4-(methyldiazenyl)phenyl]diazenyl]naphthalen-1-ol;naphthalene;propane
CID 136648288
ethane;methyl-(4-methylphenyl)diazene;naphthalene;propane
CID 91223806
ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 137046301
ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 162161563
8-amino-3,6-dimethyl-2,7-bis(methyldiazenyl)naphthalen-1-ol;ethane;naphthalene
CID 136649512
3,6,7-trimethyl-2-(methyldiazenyl)naphthalen-1-ol
CID 135597296
butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene
CID 157122735
ethane;9-methylphenanthrene;toluene;1,4-xylene
CID 143426197
(4-methylphenyl)-naphthalen-1-yldiazene
CID 20700715
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972
2-[(4-methylphenyl)iminomethyl]naphthalen-1-ol
CID 135953527

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane?
The IUPAC name of butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane (CID 158181040) is butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane.
What is the SMILES notation for butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane?
The canonical SMILES for butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane is C/N=N/c1c(C)cc2ccccc2c1O.C/N=N/c1ccc(C)cc1.CC.CC.CCC.CCC.CCCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane?
The InChIKey is FYPCZEIHMUXAQV-VPTSSNSESA-N. The full InChI is InChI=1S/C12H12N2O.2C10H8.C8H10N2.C4H10.2C3H8.2C2H6/c1-8-7-9-5-3-4-6-10(9)12(15)11(8)14-13-2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-7-3-5-8(6-4-7)10-9-2;1-3-4-2;2*1-3-2;2*1-2/h3-7,15H,1-2H3;2*1-8H;3-6H,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/b14-13+;;;10-9+;;;;;.
What are the key properties of butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane?
butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane has a molecular weight of 797.23 g/mol, XLogP of 18.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;methyl-(4-methylphenyl)diazene;naphthalene;propane is sourced from PubChem (CID 158181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).