(3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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

C43H54NO9+ — CID 139251880

About (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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

(3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 139251880) has the molecular formula C43H54NO9+ and a molecular weight of 728.90 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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: (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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: 139251880
• Molecular Formula: C43H54NO9+
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.38
• IUPAC Name: (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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#CCOc1ccc(C[NH2+]Cc2cc(C)cc(C)c2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C24H32O8.C19H21NO/c1-2-6-22-21(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;1-4-9-21-19-7-5-17(6-8-19)13-20-14-18-11-15(2)10-16(3)12-18/h1-8H,9-20H2;1,5-8,10-12,20H,9,13-14H2,2-3H3/p+1
• InChIKey: CZALNMTWCCBHNB-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 139251880) is (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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#CCOc1ccc(C[NH2+]Cc2cc(C)cc(C)c2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 CZALNMTWCCBHNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C19H21NO/c1-2-6-22-21(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;1-4-9-21-19-7-5-17(6-8-19)13-20-14-18-11-15(2)10-16(3)12-18/h1-8H,9-20H2;1,5-8,10-12,20H,9,13-14H2,2-3H3/p+1.

What are the key properties of (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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?

(3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 728.90 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 139251880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).