3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol

C20H19F3NO3+ — CID 66883976

IUPAC3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C20H19F3NO3/c1-24-12-15-11-17(26-10-2-9-25)7-8-18(15)19(13-24)14-3-5-16(6-4-14)27-20(21,22)23/h3-8,11-13,25H,2,9-10H2,1H3/q+1
InChIKeyHDVUHDNYEIKFKE-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.99
Rot. Bonds6

About 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol

3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol (PubChem CID 66883976) has the molecular formula C20H19F3NO3+ and a molecular weight of 378.37 g/mol. Its IUPAC name is 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol
PubChem CID66883976
Molecular FormulaC20H19F3NO3+
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C20H19F3NO3/c1-24-12-15-11-17(26-10-2-9-25)7-8-18(15)19(13-24)14-3-5-16(6-4-14)27-20(21,22)23/h3-8,11-13,25H,2,9-10H2,1H3/q+1
InChIKeyHDVUHDNYEIKFKE-UHFFFAOYSA-N
XLogP3.99
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol (CID 66883976) is 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol is C[n+]1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(OCCCO)cc2c1.
What is the InChIKey of 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol?
The InChIKey is HDVUHDNYEIKFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3NO3/c1-24-12-15-11-17(26-10-2-9-25)7-8-18(15)19(13-24)14-3-5-16(6-4-14)27-20(21,22)23/h3-8,11-13,25H,2,9-10H2,1H3/q+1.
What are the key properties of 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol?
3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol has a molecular weight of 378.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol is sourced from PubChem (CID 66883976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).