[4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C50H60NO10+ — CID 139251914

About [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

[4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 139251914) has the molecular formula C50H60NO10+ and a molecular weight of 835.03 g/mol. Its IUPAC name is [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

• Compound Name: [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• PubChem CID: 139251914
• Molecular Formula: C50H60NO10+
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.42
• IUPAC Name: [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• SMILES: C=c1ccc(C(=O)OCc2ccc(C[NH2+]Cc3cc(C)cc(C)c3)cc2)cc1=C.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C26H27NO2.C24H32O8/c1-18-11-19(2)13-24(12-18)16-27-15-22-6-8-23(9-7-22)17-29-26(28)25-10-5-20(3)21(4)14-25;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h5-14,27H,3-4,15-17H2,1-2H3;1-8H,9-20H2/p+1
• InChIKey: PZFLILGNYFHDMQ-UHFFFAOYSA-O
• XLogP: 5.73
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The IUPAC name of [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 139251914) is [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

What is the SMILES notation for [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The canonical SMILES for [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is C=c1ccc(C(=O)OCc2ccc(C[NH2+]Cc3cc(C)cc(C)c3)cc2)cc1=C.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The InChIKey is PZFLILGNYFHDMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27NO2.C24H32O8/c1-18-11-19(2)13-24(12-18)16-27-15-22-6-8-23(9-7-22)17-29-26(28)25-10-5-20(3)21(4)14-25;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h5-14,27H,3-4,15-17H2,1-2H3;1-8H,9-20H2/p+1.

What are the key properties of [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

[4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 835.03 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 139251914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).