3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium

C16H22NO+ — CID 155615473

IUPAC3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium
SMILESCC(C)COc1cc2ccccc2[n+](C(C)C)c1
InChIInChI=1S/C16H22NO/c1-12(2)11-18-15-9-14-7-5-6-8-16(14)17(10-15)13(3)4/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeySTPUOPKKJIDGMJ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.74
Rot. Bonds4

About 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium

3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium (PubChem CID 155615473) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium
PubChem CID155615473
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium
SMILESCC(C)COc1cc2ccccc2[n+](C(C)C)c1
InChIInChI=1S/C16H22NO/c1-12(2)11-18-15-9-14-7-5-6-8-16(14)17(10-15)13(3)4/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeySTPUOPKKJIDGMJ-UHFFFAOYSA-N
XLogP3.74
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
CID 123409850
10-propan-2-ylacridin-10-ium
CID 101440636
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
N,2-dimethyl-3-naphthalen-2-yloxypropan-1-amine
CID 62459950
2-(2-methoxypropoxy)naphthalene
CID 155439775
N,N-dimethyl-1-naphthalen-2-yloxypropan-2-amine
CID 4189894
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
2-[2-(4-methoxyphenoxy)propoxy]naphthalene
CID 86155874

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium?
The IUPAC name of 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium (CID 155615473) is 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium?
The canonical SMILES for 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium is CC(C)COc1cc2ccccc2[n+](C(C)C)c1.
What is the InChIKey of 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium?
The InChIKey is STPUOPKKJIDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO/c1-12(2)11-18-15-9-14-7-5-6-8-16(14)17(10-15)13(3)4/h5-10,12-13H,11H2,1-4H3/q+1.
What are the key properties of 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium?
3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium has a molecular weight of 244.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 155615473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).