[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium

C72H107N4O5+ — CID 176545601

About [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium

[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium (PubChem CID 176545601) has the molecular formula C72H107N4O5+ and a molecular weight of 1108.67 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium
• PubChem CID: 176545601
• Molecular Formula: C72H107N4O5+
• Molecular Weight: 1108.67 g/mol
• Exact Mass: 1107.82
• IUPAC Name: [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium
• SMILES: CCCCCCCCC(CCCCCC)CN(c1ccc(OC)cc1)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CC(CCCCCC)CCCCCCCC)c4ccc(C)cc4)C=C3NC(=O)C(C)(C)C)C2=O)c(NC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C72H106N4O5/c1-13-17-21-25-27-31-35-54(33-29-23-19-15-3)51-75(56-39-37-53(5)38-40-56)58-43-47-61(63(49-58)73-69(79)71(6,7)8)65-67(77)66(68(65)78)62-48-44-59(50-64(62)74-70(80)72(9,10)11)76(57-41-45-60(81-12)46-42-57)52-55(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-50,54-55H,13-36,51-52H2,1-12H3,(H2,73,74,77,78,79,80)/p+1
• InChIKey: NCNVHWUGHGPJHQ-UHFFFAOYSA-O
• XLogP: 19.35
• TPSA: 110.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.67
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium?

The IUPAC name of [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium (CID 176545601) is [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium.

What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium?

The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium is CCCCCCCCC(CCCCCC)CN(c1ccc(OC)cc1)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CC(CCCCCC)CCCCCCCC)c4ccc(C)cc4)C=C3NC(=O)C(C)(C)C)C2=O)c(NC(=O)C(C)(C)C)c1.

What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium?

The InChIKey is NCNVHWUGHGPJHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H106N4O5/c1-13-17-21-25-27-31-35-54(33-29-23-19-15-3)51-75(56-39-37-53(5)38-40-56)58-43-47-61(63(49-58)73-69(79)71(6,7)8)65-67(77)66(68(65)78)62-48-44-59(50-64(62)74-70(80)72(9,10)11)76(57-41-45-60(81-12)46-42-57)52-55(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-50,54-55H,13-36,51-52H2,1-12H3,(H2,73,74,77,78,79,80)/p+1.

What are the key properties of [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium?

[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium has a molecular weight of 1108.67 g/mol, XLogP of 19.35, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium is sourced from PubChem (CID 176545601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).