[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium

C26H28N4+2 — CID 59754977

IUPAC[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCNc1ccc(Nc2ccc([NH+]=C3C=CC([NH2+]c4ccc(C)cc4)C=C3)cc2)cc1
InChIInChI=1S/C26H26N4/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22/h3-18,23,27-29H,1-2H3/p+2/b30-25-
InChIKeyQHGSXZLTOGJQAV-JVCXMKTPSA-P
MW396.54 g/mol
LogP3.32
Rot. Bonds6

About [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium

[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 59754977) has the molecular formula C26H28N4+2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID59754977
Molecular FormulaC26H28N4+2
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCNc1ccc(Nc2ccc([NH+]=C3C=CC([NH2+]c4ccc(C)cc4)C=C3)cc2)cc1
InChIInChI=1S/C26H26N4/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22/h3-18,23,27-29H,1-2H3/p+2/b30-25-
InChIKeyQHGSXZLTOGJQAV-JVCXMKTPSA-P
XLogP3.32
TPSA54.64 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium with MolForge

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Related Compounds

[4-[4-(methylamino)anilino]phenyl]-[4-(4-methylanilino)cyclohexa-2,5-dien-1-ylidene]azanium
CID 91360068
methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226
ethane;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 91075726
N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225
2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 158414856
N,4-dimethylaniline;ethene;formaldehyde;molecular hydrogen
CID 143733495
4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027222
4-N-(4-fluorophenyl)-1-N-methylbenzene-1,4-diamine
CID 101413906
4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]aniline
CID 22013286
4-(methylamino)phenol;1-methyl-4-(4-methylphenyl)benzene
CID 143014115

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium (CID 59754977) is [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium is CNc1ccc(Nc2ccc([NH+]=C3C=CC([NH2+]c4ccc(C)cc4)C=C3)cc2)cc1.
What is the InChIKey of [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is QHGSXZLTOGJQAV-JVCXMKTPSA-P. The full InChI is InChI=1S/C26H26N4/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22/h3-18,23,27-29H,1-2H3/p+2/b30-25-.
What are the key properties of [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium?
[4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 396.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylamino)anilino]phenyl]-[4-[(4-methylphenyl)azaniumyl]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 59754977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).