1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine

C32H26N3O5-3 — CID 163787963

IUPAC1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine
SMILESCc1ccc(Oc2ccc(N([O-])c3ccc(Oc4ccc(N([O-])c5ccc(N(C)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26N3O5/c1-23-3-15-29(16-4-23)39-30-17-11-27(12-18-30)35(38)28-13-21-32(22-14-28)40-31-19-9-26(10-20-31)34(37)25-7-5-24(6-8-25)33(2)36/h3-22H,1-2H3/q-3
InChIKeyKRDAFCVYNGICHF-UHFFFAOYSA-N
MW532.58 g/mol
LogP8.79
Rot. Bonds9

About 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine

1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine (PubChem CID 163787963) has the molecular formula C32H26N3O5-3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine
PubChem CID163787963
Molecular FormulaC32H26N3O5-3
Molecular Weight532.58 g/mol
Exact Mass532.19
IUPAC Name1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine
SMILESCc1ccc(Oc2ccc(N([O-])c3ccc(Oc4ccc(N([O-])c5ccc(N(C)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26N3O5/c1-23-3-15-29(16-4-23)39-30-17-11-27(12-18-30)35(38)28-13-21-32(22-14-28)40-31-19-9-26(10-20-31)34(37)25-7-5-24(6-8-25)33(2)36/h3-22H,1-2H3/q-3
InChIKeyKRDAFCVYNGICHF-UHFFFAOYSA-N
XLogP8.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268
4-N-(3-methylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-dioxidobenzene-1,4-diamine
CID 163779490
4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
CID 163495592
[4-(4-methylphenoxy)phenyl]azanium
CID 142074955
N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline
CID 23593145
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine (CID 163787963) is 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine is Cc1ccc(Oc2ccc(N([O-])c3ccc(Oc4ccc(N([O-])c5ccc(N(C)[O-])cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine?
The InChIKey is KRDAFCVYNGICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N3O5/c1-23-3-15-29(16-4-23)39-30-17-11-27(12-18-30)35(38)28-13-21-32(22-14-28)40-31-19-9-26(10-20-31)34(37)25-7-5-24(6-8-25)33(2)36/h3-22H,1-2H3/q-3.
What are the key properties of 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine?
1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine has a molecular weight of 532.58 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine is sourced from PubChem (CID 163787963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).