3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol

C13H28NO2+ — CID 19838368

IUPAC3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol
SMILESCC(O)C(C)OCCC[N+]1(C)CCCCC1
InChIInChI=1S/C13H28NO2/c1-12(15)13(2)16-11-7-10-14(3)8-5-4-6-9-14/h12-13,15H,4-11H2,1-3H3/q+1
InChIKeyZIYZMEWCPRLLDX-UHFFFAOYSA-N
MW230.37 g/mol
LogP1.79
Rot. Bonds6

About 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol

3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol (PubChem CID 19838368) has the molecular formula C13H28NO2+ and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol.

Molecular Properties

Compound Name3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol
PubChem CID19838368
Molecular FormulaC13H28NO2+
Molecular Weight230.37 g/mol
Exact Mass230.21
IUPAC Name3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol
SMILESCC(O)C(C)OCCC[N+]1(C)CCCCC1
InChIInChI=1S/C13H28NO2/c1-12(15)13(2)16-11-7-10-14(3)8-5-4-6-9-14/h12-13,15H,4-11H2,1-3H3/q+1
InChIKeyZIYZMEWCPRLLDX-UHFFFAOYSA-N
XLogP1.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
CID 160824149
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
CID 162509346
3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
CID 137448390
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol?
The IUPAC name of 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol (CID 19838368) is 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol.
What is the SMILES notation for 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol?
The canonical SMILES for 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol is CC(O)C(C)OCCC[N+]1(C)CCCCC1.
What is the InChIKey of 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol?
The InChIKey is ZIYZMEWCPRLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO2/c1-12(15)13(2)16-11-7-10-14(3)8-5-4-6-9-14/h12-13,15H,4-11H2,1-3H3/q+1.
What are the key properties of 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol?
3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol has a molecular weight of 230.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol is sourced from PubChem (CID 19838368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).