(2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium

C63H75N4O4+ — CID 137295881

About (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium

(2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium (PubChem CID 137295881) has the molecular formula C63H75N4O4+ and a molecular weight of 952.32 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium
• PubChem CID: 137295881
• Molecular Formula: C63H75N4O4+
• Molecular Weight: 952.32 g/mol
• Exact Mass: 951.58
• IUPAC Name: (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium
• SMILES: CCCCC(CC)C(=O)NC1=C/C(=[N+](\c2ccc(C)cc2)c2ccc(C)cc2C)C=C/C1=C1/C(O)=C(c2ccc(N(c3ccc(C)cc3C)c3ccc(C)cc3C)cc2NC(=O)C(CC)CCCC)C1O
• InChI: InChI=1S/C63H74N4O4/c1-12-16-18-46(14-3)62(70)64-53-37-49(66(48-25-20-39(5)21-26-48)55-31-22-40(6)34-43(55)9)27-29-51(53)58-60(68)59(61(58)69)52-30-28-50(38-54(52)65-63(71)47(15-4)19-17-13-2)67(56-32-23-41(7)35-44(56)10)57-33-24-42(8)36-45(57)11/h20-38,46-47,60,68H,12-19H2,1-11H3,(H2,64,65,69,70,71)/p+1
• InChIKey: NYMRMPKDOFBJQF-UHFFFAOYSA-O
• XLogP: 15.17
• TPSA: 104.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.32
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium?

The IUPAC name of (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium (CID 137295881) is (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium.

What is the SMILES notation for (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium?

The canonical SMILES for (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium is CCCCC(CC)C(=O)NC1=C/C(=[N+](\c2ccc(C)cc2)c2ccc(C)cc2C)C=C/C1=C1/C(O)=C(c2ccc(N(c3ccc(C)cc3C)c3ccc(C)cc3C)cc2NC(=O)C(CC)CCCC)C1O.

What is the InChIKey of (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium?

The InChIKey is NYMRMPKDOFBJQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H74N4O4/c1-12-16-18-46(14-3)62(70)64-53-37-49(66(48-25-20-39(5)21-26-48)55-31-22-40(6)34-43(55)9)27-29-51(53)58-60(68)59(61(58)69)52-30-28-50(38-54(52)65-63(71)47(15-4)19-17-13-2)67(56-32-23-41(7)35-44(56)10)57-33-24-42(8)36-45(57)11/h20-38,46-47,60,68H,12-19H2,1-11H3,(H2,64,65,69,70,71)/p+1.

What are the key properties of (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium?

(2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium has a molecular weight of 952.32 g/mol, XLogP of 15.17, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium is sourced from PubChem (CID 137295881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).