ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium

C15H22NO+ — CID 144871796

IUPACethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium
SMILESCC.Cc1c(C(C)C)cc2ccccc2[n+]1O
InChIInChI=1S/C13H16NO.C2H6/c1-9(2)12-8-11-6-4-5-7-13(11)14(15)10(12)3;1-2/h4-9,15H,1-3H3;1-2H3/q+1;
InChIKeyCDCKPWNEAHSEOK-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.82
Rot. Bonds1

About ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium

ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium (PubChem CID 144871796) has the molecular formula C15H22NO+ and a molecular weight of 232.35 g/mol. Its IUPAC name is ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Nameethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium
PubChem CID144871796
Molecular FormulaC15H22NO+
Molecular Weight232.35 g/mol
Exact Mass232.17
IUPAC Nameethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium
SMILESCC.Cc1c(C(C)C)cc2ccccc2[n+]1O
InChIInChI=1S/C13H16NO.C2H6/c1-9(2)12-8-11-6-4-5-7-13(11)14(15)10(12)3;1-2/h4-9,15H,1-3H3;1-2H3/q+1;
InChIKeyCDCKPWNEAHSEOK-UHFFFAOYSA-N
XLogP3.82
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium
CID 144871797
10-propan-2-ylacridin-10-ium
CID 101440636
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
(3-propan-2-ylnaphthalen-2-yl)methanol
CID 118520230
2-chloro-3-propan-2-ylnaphthalene
CID 122693592
ethane;naphthalene
CID 144512894
ethane;1-methyl-4-propan-2-ylanthracene
CID 144783014
ethane;1-methyl-3-(2-methylpropyl)quinolin-1-ium
CID 155692555
1,2,3-trimethylquinolin-1-ium chloride
CID 134987005
6-propan-2-ylbenzo[a]anthracene
CID 90474215
benzene;ethane;methanol;naphthalene
CID 159824016
anthracene;ethane;naphthalene
CID 159079166

Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium?
The IUPAC name of ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium (CID 144871796) is ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium.
What is the SMILES notation for ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium?
The canonical SMILES for ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium is CC.Cc1c(C(C)C)cc2ccccc2[n+]1O.
What is the InChIKey of ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium?
The InChIKey is CDCKPWNEAHSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO.C2H6/c1-9(2)12-8-11-6-4-5-7-13(11)14(15)10(12)3;1-2/h4-9,15H,1-3H3;1-2H3/q+1;.
What are the key properties of ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium?
ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium has a molecular weight of 232.35 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-2-methyl-3-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 144871796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).