5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

C33H45ClF3NO2 — CID 87621936

IUPAC5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3.[Cl-]
InChIInChI=1S/C33H45F3NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36;/h16-19,22-23H,2-15,20-21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyKFQHBTYLOFHJTF-UHFFFAOYSA-M
MW580.18 g/mol
LogP6.48
Rot. Bonds16

About 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (PubChem CID 87621936) has the molecular formula C33H45ClF3NO2 and a molecular weight of 580.18 g/mol. Its IUPAC name is 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.

Molecular Properties

Compound Name5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
PubChem CID87621936
Molecular FormulaC33H45ClF3NO2
Molecular Weight580.18 g/mol
Exact Mass579.31
IUPAC Name5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3.[Cl-]
InChIInChI=1S/C33H45F3NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36;/h16-19,22-23H,2-15,20-21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyKFQHBTYLOFHJTF-UHFFFAOYSA-M
XLogP6.48
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.18
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The IUPAC name of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (CID 87621936) is 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.
What is the SMILES notation for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The canonical SMILES for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is CCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3.[Cl-].
What is the InChIKey of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The InChIKey is KFQHBTYLOFHJTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45F3NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36;/h16-19,22-23H,2-15,20-21,24-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride has a molecular weight of 580.18 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is sourced from PubChem (CID 87621936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).