5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate

C49H60N2O3S — CID 159094659

About 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate

5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate (PubChem CID 159094659) has the molecular formula C49H60N2O3S and a molecular weight of 757.10 g/mol. Its IUPAC name is 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate.

Molecular Properties

• Compound Name: 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate
• PubChem CID: 159094659
• Molecular Formula: C49H60N2O3S
• Molecular Weight: 757.10 g/mol
• Exact Mass: 756.43
• IUPAC Name: 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate
• SMILES: CCCc1cc(C)cc(S(=O)(=O)[O-])c1C(=C1C=C/C(=[NH+]\c2c(C)cc(C)c(C)c2C)C(C(C)C)=C1)c1ccc(Nc2c(C)cc(C)c(C)c2C)c(C(C)C)c1
• InChI: InChI=1S/C49H60N2O3S/c1-15-16-38-21-29(6)22-45(55(52,53)54)47(38)46(39-17-19-43(41(25-39)27(2)3)50-48-32(9)23-30(7)34(11)36(48)13)40-18-20-44(42(26-40)28(4)5)51-49-33(10)24-31(8)35(12)37(49)14/h17-28,50H,15-16H2,1-14H3,(H,52,53,54)/b46-40?,51-44+
• InChIKey: BGOKGCVTTOYIGI-OZTXSUGNSA-N
• XLogP: 10.99
• TPSA: 83.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.10
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate?

The IUPAC name of 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate (CID 159094659) is 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate.

What is the SMILES notation for 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate?

The canonical SMILES for 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate is CCCc1cc(C)cc(S(=O)(=O)[O-])c1C(=C1C=C/C(=[NH+]\c2c(C)cc(C)c(C)c2C)C(C(C)C)=C1)c1ccc(Nc2c(C)cc(C)c(C)c2C)c(C(C)C)c1.

What is the InChIKey of 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate?

The InChIKey is BGOKGCVTTOYIGI-OZTXSUGNSA-N. The full InChI is InChI=1S/C49H60N2O3S/c1-15-16-38-21-29(6)22-45(55(52,53)54)47(38)46(39-17-19-43(41(25-39)27(2)3)50-48-32(9)23-30(7)34(11)36(48)13)40-18-20-44(42(26-40)28(4)5)51-49-33(10)24-31(8)35(12)37(49)14/h17-28,50H,15-16H2,1-14H3,(H,52,53,54)/b46-40?,51-44+.

What are the key properties of 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate?

5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate has a molecular weight of 757.10 g/mol, XLogP of 10.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate is sourced from PubChem (CID 159094659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).