8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine

C26H24N2O2S2 — CID 3720486

IUPAC8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OCc3ccccc3)cc1)C(C)(C)N2
InChIInChI=1S/C26H24N2O2S2/c1-26(2)24-23(21-15-20(29-3)13-14-22(21)28-26)25(32-31-24)27-18-9-11-19(12-10-18)30-16-17-7-5-4-6-8-17/h4-15,28H,16H2,1-3H3/b27-25-
InChIKeyYVAZXKGYPBKZPO-RFBIWTDZSA-N
MW460.62 g/mol
LogP6.96
Rot. Bonds5

About 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine

8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine (PubChem CID 3720486) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine.

Molecular Properties

Compound Name8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine
PubChem CID3720486
Molecular FormulaC26H24N2O2S2
Molecular Weight460.62 g/mol
Exact Mass460.13
IUPAC Name8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OCc3ccccc3)cc1)C(C)(C)N2
InChIInChI=1S/C26H24N2O2S2/c1-26(2)24-23(21-15-20(29-3)13-14-22(21)28-26)25(32-31-24)27-18-9-11-19(12-10-18)30-16-17-7-5-4-6-8-17/h4-15,28H,16H2,1-3H3/b27-25-
InChIKeyYVAZXKGYPBKZPO-RFBIWTDZSA-N
XLogP6.96
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3964568
N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3942187
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
methyl-(4-phenylmethoxyphenyl)diazene
CID 123516249
5-(5-methoxy-2-phenylmethoxyphenyl)-1H-pyrazole
CID 57432903
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
4-methoxy-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
CID 135787695
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide
CID 44659157
2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
CID 1105480
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169
3-(2-fluoro-5-methoxyphenyl)-4-phenylmethoxyaniline
CID 169408820

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine?
The IUPAC name of 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine (CID 3720486) is 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine.
What is the SMILES notation for 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine?
The canonical SMILES for 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine is COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OCc3ccccc3)cc1)C(C)(C)N2.
What is the InChIKey of 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine?
The InChIKey is YVAZXKGYPBKZPO-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H24N2O2S2/c1-26(2)24-23(21-15-20(29-3)13-14-22(21)28-26)25(32-31-24)27-18-9-11-19(12-10-18)30-16-17-7-5-4-6-8-17/h4-15,28H,16H2,1-3H3/b27-25-.
What are the key properties of 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine?
8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine has a molecular weight of 460.62 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine is sourced from PubChem (CID 3720486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).