1-benzyl-1-(2-butoxypropyl)piperidin-1-ium

C19H32NO+ — CID 22415986

IUPAC1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
SMILESCCCCOC(C)C[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C19H32NO/c1-3-4-15-21-18(2)16-20(13-9-6-10-14-20)17-19-11-7-5-8-12-19/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3/q+1
InChIKeyVYRGQTHIYFUGBM-UHFFFAOYSA-N
MW290.47 g/mol
LogP4.39
Rot. Bonds8

About 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium

1-benzyl-1-(2-butoxypropyl)piperidin-1-ium (PubChem CID 22415986) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
PubChem CID22415986
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Name1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
SMILESCCCCOC(C)C[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C19H32NO/c1-3-4-15-21-18(2)16-20(13-9-6-10-14-20)17-19-11-7-5-8-12-19/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3/q+1
InChIKeyVYRGQTHIYFUGBM-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
1,3-dibutoxybutylbenzene
CID 22372610
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
CID 160611315
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 124853506
1-butoxypropan-2-yloxymethylbenzene
CID 12963722

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium?
The IUPAC name of 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium (CID 22415986) is 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium.
What is the SMILES notation for 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium?
The canonical SMILES for 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium is CCCCOC(C)C[N+]1(Cc2ccccc2)CCCCC1.
What is the InChIKey of 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium?
The InChIKey is VYRGQTHIYFUGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO/c1-3-4-15-21-18(2)16-20(13-9-6-10-14-20)17-19-11-7-5-8-12-19/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3/q+1.
What are the key properties of 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium?
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium has a molecular weight of 290.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-butoxypropyl)piperidin-1-ium is sourced from PubChem (CID 22415986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).