3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride

C15H18ClNO — CID 24787457

IUPAC3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
SMILESOCCCc1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C15H18NO.ClH/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14;/h1-4,6-8,10,13,17H,5,9,11-12H2;1H/q+1;/p-1
InChIKeyRZVURHDADXLXFL-UHFFFAOYSA-M
MW263.77 g/mol
LogP-1.05
Rot. Bonds5

About 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride

3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride (PubChem CID 24787457) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride.

Molecular Properties

Compound Name3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
PubChem CID24787457
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
SMILESOCCCc1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C15H18NO.ClH/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14;/h1-4,6-8,10,13,17H,5,9,11-12H2;1H/q+1;/p-1
InChIKeyRZVURHDADXLXFL-UHFFFAOYSA-M
XLogP-1.05
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol
CID 70889060
3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
CID 24844758
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
1-benzylpyridin-1-ium;copper
CID 175162288
3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide
CID 24779954
N-methylmethanamine;3-phenylpropan-1-ol
CID 174893841
5-(1-oxidopyridin-1-ium-3-yl)pentan-1-ol
CID 57234621
1-benzylpyridin-1-ium;ethane
CID 90840399
3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 10651839
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride?
The IUPAC name of 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride (CID 24787457) is 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride.
What is the SMILES notation for 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride?
The canonical SMILES for 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride is OCCCc1ccc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride?
The InChIKey is RZVURHDADXLXFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18NO.ClH/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14;/h1-4,6-8,10,13,17H,5,9,11-12H2;1H/q+1;/p-1.
What are the key properties of 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride?
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride has a molecular weight of 263.77 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride is sourced from PubChem (CID 24787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).