(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C44H53N2O2+ — CID 142310201

IUPAC(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCC(CC)N(c1ccc(C2=C(O)C(=C3C=CC(=[N+](c4ccc(C)cc4C)C(CC)CCC)C=C3)C2=O)cc1)c1ccc(C)cc1C
InChIInChI=1S/C44H52N2O2/c1-9-13-35(11-3)45(39-25-15-29(5)27-31(39)7)37-21-17-33(18-22-37)41-43(47)42(44(41)48)34-19-23-38(24-20-34)46(36(12-4)14-10-2)40-26-16-30(6)28-32(40)8/h15-28,35-36H,9-14H2,1-8H3/p+1
InChIKeyIDBPDFFZPLSUNI-UHFFFAOYSA-O
MW641.92 g/mol
LogP11.28
Rot. Bonds12

About (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium

(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 142310201) has the molecular formula C44H53N2O2+ and a molecular weight of 641.92 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID142310201
Molecular FormulaC44H53N2O2+
Molecular Weight641.92 g/mol
Exact Mass641.41
IUPAC Name(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCC(CC)N(c1ccc(C2=C(O)C(=C3C=CC(=[N+](c4ccc(C)cc4C)C(CC)CCC)C=C3)C2=O)cc1)c1ccc(C)cc1C
InChIInChI=1S/C44H52N2O2/c1-9-13-35(11-3)45(39-25-15-29(5)27-31(39)7)37-21-17-33(18-22-37)41-43(47)42(44(41)48)34-19-23-38(24-20-34)46(36(12-4)14-10-2)40-26-16-30(6)28-32(40)8/h15-28,35-36H,9-14H2,1-8H3/p+1
InChIKeyIDBPDFFZPLSUNI-UHFFFAOYSA-O
XLogP11.28
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.92
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
CID 153489614
4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
CID 147355520
4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)phenyl]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 158043220
2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 142298227
4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one
CID 166057766
(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 129085988
3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 155054998
2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 158116121
2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-propan-2-ylaniline
CID 138572544
3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
CID 59687446
2-[4-[2,4-dimethyl-N-(3-methylbutyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(3-methylbutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[2,4-dimethyl-N-(2-methylpropyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;2-[4-[N-(2-ethylhexyl)-4-methylanilino]phenyl]-4-[4-[2-ethylhexyl-(4-methylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[N-(2-ethylhexyl)-2,4,6-trimethylanilino]phenyl]-4-[4-[2-ethylhexyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 163471550

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 142310201) is (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCC(CC)N(c1ccc(C2=C(O)C(=C3C=CC(=[N+](c4ccc(C)cc4C)C(CC)CCC)C=C3)C2=O)cc1)c1ccc(C)cc1C.
What is the InChIKey of (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is IDBPDFFZPLSUNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H52N2O2/c1-9-13-35(11-3)45(39-25-15-29(5)27-31(39)7)37-21-17-33(18-22-37)41-43(47)42(44(41)48)34-19-23-38(24-20-34)46(36(12-4)14-10-2)40-26-16-30(6)28-32(40)8/h15-28,35-36H,9-14H2,1-8H3/p+1.
What are the key properties of (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 641.92 g/mol, XLogP of 11.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 142310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).