2-butoxyisoquinolin-2-ium

C13H16NO+ — CID 139739661

IUPAC2-butoxyisoquinolin-2-ium
SMILESCCCCO[n+]1ccc2ccccc2c1
InChIInChI=1S/C13H16NO/c1-2-3-10-15-14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11H,2-3,10H2,1H3/q+1
InChIKeyHWGZISQXSSBJHF-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.36
Rot. Bonds4

About 2-butoxyisoquinolin-2-ium

2-butoxyisoquinolin-2-ium (PubChem CID 139739661) has the molecular formula C13H16NO+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-butoxyisoquinolin-2-ium.

Molecular Properties

Compound Name2-butoxyisoquinolin-2-ium
PubChem CID139739661
Molecular FormulaC13H16NO+
Molecular Weight202.28 g/mol
Exact Mass202.12
IUPAC Name2-butoxyisoquinolin-2-ium
SMILESCCCCO[n+]1ccc2ccccc2c1
InChIInChI=1S/C13H16NO/c1-2-3-10-15-14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11H,2-3,10H2,1H3/q+1
InChIKeyHWGZISQXSSBJHF-UHFFFAOYSA-N
XLogP2.36
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

3-hexoxybenzo[f]isoquinolin-3-ium
CID 58571678
2-(fluoromethoxy)isoquinolin-2-ium
CID 139739099
methoxymethane;naphthalene;pentane
CID 91431163
2-(4-methylphenoxy)isoquinolin-2-ium
CID 139740568
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium
CID 58571823
2-(4-decylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738985
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
2-butoxy-1-ethoxypyridin-1-ium
CID 139777925
butane;ethane;naphthalene
CID 54028407
butane;ethane;naphthalene
CID 91209744
butane;ethane;naphthalene
CID 91347234

Frequently Asked Questions

What is the IUPAC name of 2-butoxyisoquinolin-2-ium?
The IUPAC name of 2-butoxyisoquinolin-2-ium (CID 139739661) is 2-butoxyisoquinolin-2-ium.
What is the SMILES notation for 2-butoxyisoquinolin-2-ium?
The canonical SMILES for 2-butoxyisoquinolin-2-ium is CCCCO[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-butoxyisoquinolin-2-ium?
The InChIKey is HWGZISQXSSBJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO/c1-2-3-10-15-14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11H,2-3,10H2,1H3/q+1.
What are the key properties of 2-butoxyisoquinolin-2-ium?
2-butoxyisoquinolin-2-ium has a molecular weight of 202.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyisoquinolin-2-ium is sourced from PubChem (CID 139739661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).