2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

C19H32INO — CID 171357272

IUPAC2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESCCCCCCCOCC[N+]1(C)CCc2ccccc2C1.[I-]
InChIInChI=1S/C19H32NO.HI/c1-3-4-5-6-9-15-21-16-14-20(2)13-12-18-10-7-8-11-19(18)17-20;/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1H/q+1;/p-1
InChIKeyCIUKCKQYJONDCO-UHFFFAOYSA-M
MW417.38 g/mol
LogP1.18
Rot. Bonds9

About 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (PubChem CID 171357272) has the molecular formula C19H32INO and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
PubChem CID171357272
Molecular FormulaC19H32INO
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESCCCCCCCOCC[N+]1(C)CCc2ccccc2C1.[I-]
InChIInChI=1S/C19H32NO.HI/c1-3-4-5-6-9-15-21-16-14-20(2)13-12-18-10-7-8-11-19(18)17-20;/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1H/q+1;/p-1
InChIKeyCIUKCKQYJONDCO-UHFFFAOYSA-M
XLogP1.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The IUPAC name of 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (CID 171357272) is 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.
What is the SMILES notation for 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The canonical SMILES for 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is CCCCCCCOCC[N+]1(C)CCc2ccccc2C1.[I-].
What is the InChIKey of 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The InChIKey is CIUKCKQYJONDCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32NO.HI/c1-3-4-5-6-9-15-21-16-14-20(2)13-12-18-10-7-8-11-19(18)17-20;/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide has a molecular weight of 417.38 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is sourced from PubChem (CID 171357272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).