[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate

C28H36N2O3S — CID 19763206

IUPAC[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(N(C)c2ccc(N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H36N2O3S/c1-4-5-6-7-8-12-23-34(31,32)33-28-21-19-27(20-22-28)30(3)26-17-15-25(16-18-26)29(2)24-13-10-9-11-14-24/h9-11,13-22H,4-8,12,23H2,1-3H3
InChIKeyGNGYEERBYCAHNX-UHFFFAOYSA-N
MW480.67 g/mol
LogP7.29
Rot. Bonds13

About [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate

[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate (PubChem CID 19763206) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate.

Molecular Properties

Compound Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
PubChem CID19763206
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(N(C)c2ccc(N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H36N2O3S/c1-4-5-6-7-8-12-23-34(31,32)33-28-21-19-27(20-22-28)30(3)26-17-15-25(16-18-26)29(2)24-13-10-9-11-14-24/h9-11,13-22H,4-8,12,23H2,1-3H3
InChIKeyGNGYEERBYCAHNX-UHFFFAOYSA-N
XLogP7.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
phenyl 5-cyanopentane-1-sulfonate
CID 11459445

Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate?
The IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate (CID 19763206) is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate.
What is the SMILES notation for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate?
The canonical SMILES for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1ccc(N(C)c2ccc(N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate?
The InChIKey is GNGYEERBYCAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-4-5-6-7-8-12-23-34(31,32)33-28-21-19-27(20-22-28)30(3)26-17-15-25(16-18-26)29(2)24-13-10-9-11-14-24/h9-11,13-22H,4-8,12,23H2,1-3H3.
What are the key properties of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate?
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate has a molecular weight of 480.67 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate is sourced from PubChem (CID 19763206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).