6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

C14H15N3O4S — CID 135962600

IUPAC6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
SMILESC=NC/N=N/c1c(SOOO)cc2cc(C)c(C)cc2c1O
InChIInChI=1S/C14H15N3O4S/c1-8-4-10-6-12(22-21-20-19)13(17-16-7-15-3)14(18)11(10)5-9(8)2/h4-6,18-19H,3,7H2,1-2H3/b17-16+
InChIKeyAWAMUMFWBMCOSK-WUKNDPDISA-N
MW321.36 g/mol
LogP4.33
Rot. Bonds6

About 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (PubChem CID 135962600) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
PubChem CID135962600
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
SMILESC=NC/N=N/c1c(SOOO)cc2cc(C)c(C)cc2c1O
InChIInChI=1S/C14H15N3O4S/c1-8-4-10-6-12(22-21-20-19)13(17-16-7-15-3)14(18)11(10)5-9(8)2/h4-6,18-19H,3,7H2,1-2H3/b17-16+
InChIKeyAWAMUMFWBMCOSK-WUKNDPDISA-N
XLogP4.33
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 162161563
3,6,7-trimethyl-2-(methyldiazenyl)naphthalen-1-ol
CID 135597296
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135978946
3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974901
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
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974873
2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135992795
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
CID 160903033
4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135992783
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962583

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?
The IUPAC name of 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (CID 135962600) is 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is C=NC/N=N/c1c(SOOO)cc2cc(C)c(C)cc2c1O.
What is the InChIKey of 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?
The InChIKey is AWAMUMFWBMCOSK-WUKNDPDISA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8-4-10-6-12(22-21-20-19)13(17-16-7-15-3)14(18)11(10)5-9(8)2/h4-6,18-19H,3,7H2,1-2H3/b17-16+.
What are the key properties of 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?
6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol has a molecular weight of 321.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[(methylideneamino)methyldiazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 135962600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).