ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride

C105H118Cl2N4 — CID 160772357

About ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride

ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride (PubChem CID 160772357) has the molecular formula C105H118Cl2N4 and a molecular weight of 1507.03 g/mol. Its IUPAC name is ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride.

Molecular Properties

• Compound Name: ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride
• PubChem CID: 160772357
• Molecular Formula: C105H118Cl2N4
• Molecular Weight: 1507.03 g/mol
• Exact Mass: 1504.87
• IUPAC Name: ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride
• SMILES: CCN(c1ccc(C(=C2C=CC(=[N+](CC)c3c(C)cc(C)cc3C)C=C2)c2ccc(CC3CCC(CC4CCC(Cc5ccc(C(=C6C=CC(=[N+](CC)c7c(C)cc(C)cc7C)C=C6)c6ccc(N(CC)c7c(C)cc(C)cc7C)cc6)c6ccccc56)CC4)CC3)c3ccccc23)cc1)c1c(C)cc(C)cc1C.[Cl-].[Cl-]
• InChI: InChI=1S/C105H118N4.2ClH/c1-17-106(102-72(9)57-68(5)58-73(102)10)90-47-37-84(38-48-90)100(85-39-49-91(50-40-85)107(18-2)103-74(11)59-69(6)60-75(103)12)98-55-45-88(94-25-21-23-27-96(94)98)66-82-33-29-80(30-34-82)65-81-31-35-83(36-32-81)67-89-46-56-99(97-28-24-22-26-95(89)97)101(86-41-51-92(52-42-86)108(19-3)104-76(13)61-70(7)62-77(104)14)87-43-53-93(54-44-87)109(20-4)105-78(15)63-71(8)64-79(105)16;;/h21-28,37-64,80-83H,17-20,29-36,65-67H2,1-16H3;2*1H/q+2;;/p-2
• InChIKey: OUMBFRDGJKQSLO-UHFFFAOYSA-L
• XLogP: 21.27
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.03
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride?

The IUPAC name of ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride (CID 160772357) is ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride.

What is the SMILES notation for ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride?

The canonical SMILES for ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride is CCN(c1ccc(C(=C2C=CC(=[N+](CC)c3c(C)cc(C)cc3C)C=C2)c2ccc(CC3CCC(CC4CCC(Cc5ccc(C(=C6C=CC(=[N+](CC)c7c(C)cc(C)cc7C)C=C6)c6ccc(N(CC)c7c(C)cc(C)cc7C)cc6)c6ccccc56)CC4)CC3)c3ccccc23)cc1)c1c(C)cc(C)cc1C.[Cl-].[Cl-].

What is the InChIKey of ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride?

The InChIKey is OUMBFRDGJKQSLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C105H118N4.2ClH/c1-17-106(102-72(9)57-68(5)58-73(102)10)90-47-37-84(38-48-90)100(85-39-49-91(50-40-85)107(18-2)103-74(11)59-69(6)60-75(103)12)98-55-45-88(94-25-21-23-27-96(94)98)66-82-33-29-80(30-34-82)65-81-31-35-83(36-32-81)67-89-46-56-99(97-28-24-22-26-95(89)97)101(86-41-51-92(52-42-86)108(19-3)104-76(13)61-70(7)62-77(104)14)87-43-53-93(54-44-87)109(20-4)105-78(15)63-71(8)64-79(105)16;;/h21-28,37-64,80-83H,17-20,29-36,65-67H2,1-16H3;2*1H/q+2;;/p-2.

What are the key properties of ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride?

ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride has a molecular weight of 1507.03 g/mol, XLogP of 21.27, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride is sourced from PubChem (CID 160772357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).