3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol

C14H27N3O+2 — CID 91217395

IUPAC3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol
SMILESCCn1cc[n+](C)c1[N+]1(CCCO)CCCCC1
InChIInChI=1S/C14H27N3O/c1-3-16-9-8-15(2)14(16)17(12-7-13-18)10-5-4-6-11-17/h8-9,18H,3-7,10-13H2,1-2H3/q+2
InChIKeyBLOUWROVECVPOM-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.21
Rot. Bonds5

About 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol

3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol (PubChem CID 91217395) has the molecular formula C14H27N3O+2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol
PubChem CID91217395
Molecular FormulaC14H27N3O+2
Molecular Weight253.39 g/mol
Exact Mass253.21
IUPAC Name3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol
SMILESCCn1cc[n+](C)c1[N+]1(CCCO)CCCCC1
InChIInChI=1S/C14H27N3O/c1-3-16-9-8-15(2)14(16)17(12-7-13-18)10-5-4-6-11-17/h8-9,18H,3-7,10-13H2,1-2H3/q+2
InChIKeyBLOUWROVECVPOM-UHFFFAOYSA-N
XLogP1.21
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol?
The IUPAC name of 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol (CID 91217395) is 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol?
The canonical SMILES for 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol is CCn1cc[n+](C)c1[N+]1(CCCO)CCCCC1.
What is the InChIKey of 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol?
The InChIKey is BLOUWROVECVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-3-16-9-8-15(2)14(16)17(12-7-13-18)10-5-4-6-11-17/h8-9,18H,3-7,10-13H2,1-2H3/q+2.
What are the key properties of 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol?
3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol has a molecular weight of 253.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethyl-3-methylimidazol-3-ium-2-yl)piperidin-1-ium-1-yl]propan-1-ol is sourced from PubChem (CID 91217395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).