2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

C14H22IN — CID 71408967

IUPAC2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESCCCC[N+]1(C)CCc2ccccc2C1.[I-]
InChIInChI=1S/C14H22N.HI/c1-3-4-10-15(2)11-9-13-7-5-6-8-14(13)12-15;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyQIKANJJGJUYFQR-UHFFFAOYSA-M
MW331.24 g/mol
LogP-0.01
Rot. Bonds3

About 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (PubChem CID 71408967) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
PubChem CID71408967
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESCCCC[N+]1(C)CCc2ccccc2C1.[I-]
InChIInChI=1S/C14H22N.HI/c1-3-4-10-15(2)11-9-13-7-5-6-8-14(13)12-15;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyQIKANJJGJUYFQR-UHFFFAOYSA-M
XLogP-0.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The IUPAC name of 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (CID 71408967) is 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.
What is the SMILES notation for 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The canonical SMILES for 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is CCCC[N+]1(C)CCc2ccccc2C1.[I-].
What is the InChIKey of 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The InChIKey is QIKANJJGJUYFQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.HI/c1-3-4-10-15(2)11-9-13-7-5-6-8-14(13)12-15;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide has a molecular weight of 331.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is sourced from PubChem (CID 71408967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).