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

C30H26N2O3S — CID 19763288

IUPAC[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C30H26N2O3S/c1-31(24-12-4-3-5-13-24)25-18-20-26(21-19-25)32(2)27-14-9-15-28(22-27)35-36(33,34)30-17-8-11-23-10-6-7-16-29(23)30/h3-22H,1-2H3
InChIKeyYQRUNRHDLSFGNR-UHFFFAOYSA-N
MW494.62 g/mol
LogP7.14
Rot. Bonds7

About [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate

[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate (PubChem CID 19763288) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
PubChem CID19763288
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C30H26N2O3S/c1-31(24-12-4-3-5-13-24)25-18-20-26(21-19-25)32(2)27-14-9-15-28(22-27)35-36(33,34)30-17-8-11-23-10-6-7-16-29(23)30/h3-22H,1-2H3
InChIKeyYQRUNRHDLSFGNR-UHFFFAOYSA-N
XLogP7.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate?
The IUPAC name of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate (CID 19763288) is [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate?
The canonical SMILES for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate is CN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cc1.
What is the InChIKey of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate?
The InChIKey is YQRUNRHDLSFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-31(24-12-4-3-5-13-24)25-18-20-26(21-19-25)32(2)27-14-9-15-28(22-27)35-36(33,34)30-17-8-11-23-10-6-7-16-29(23)30/h3-22H,1-2H3.
What are the key properties of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate?
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate has a molecular weight of 494.62 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 19763288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).