2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium

C17H34NO2S+ — CID 91805833

IUPAC2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium
SMILESC=CC1CCCC[N+]1(CCCCCC)CCCS(C)(=O)=O
InChIInChI=1S/C17H34NO2S/c1-4-6-7-9-13-18(15-11-16-21(3,19)20)14-10-8-12-17(18)5-2/h5,17H,2,4,6-16H2,1,3H3/q+1
InChIKeyNGMNCVPBZABAMP-UHFFFAOYSA-N
MW316.53 g/mol
LogP3.56
Rot. Bonds10

About 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium

2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium (PubChem CID 91805833) has the molecular formula C17H34NO2S+ and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium.

Molecular Properties

Compound Name2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium
PubChem CID91805833
Molecular FormulaC17H34NO2S+
Molecular Weight316.53 g/mol
Exact Mass316.23
IUPAC Name2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium
SMILESC=CC1CCCC[N+]1(CCCCCC)CCCS(C)(=O)=O
InChIInChI=1S/C17H34NO2S/c1-4-6-7-9-13-18(15-11-16-21(3,19)20)14-10-8-12-17(18)5-2/h5,17H,2,4,6-16H2,1,3H3/q+1
InChIKeyNGMNCVPBZABAMP-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)piperidine
CID 2831160
3-Piperidino-5-trimethylgermyl-2,3-dihydrothiophene 1,1-dioxide
CID 10615465
3-(2-Ethenylpiperidin-1-yl)propane-1-sulfonic acid
CID 89470560
4-Dodec-11-enyl-1,4-thiazinane 1,1-dioxide
CID 164916507
(3R)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380381
(3S)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380382
(1,1-Dioxo-3-piperidin-1-yl-2-trimethylgermyl-2,3-dihydrothiophen-5-yl)-trimethylgermane
CID 10765301
4-Methyl-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 10846361
Piperidine, 1-(2,3-dihydro-1,1-dioxido-3-thienyl)-4-methyl-
CID 21179753
3-(2-Methylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide chloride
CID 21179754
3-(2-Methylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 21179755
3-(2,6-Dimethylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide chloride
CID 21179756

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium?
The IUPAC name of 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium (CID 91805833) is 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium.
What is the SMILES notation for 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium?
The canonical SMILES for 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium is C=CC1CCCC[N+]1(CCCCCC)CCCS(C)(=O)=O.
What is the InChIKey of 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium?
The InChIKey is NGMNCVPBZABAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO2S/c1-4-6-7-9-13-18(15-11-16-21(3,19)20)14-10-8-12-17(18)5-2/h5,17H,2,4,6-16H2,1,3H3/q+1.
What are the key properties of 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium?
2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium has a molecular weight of 316.53 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-hexyl-1-(3-methylsulfonylpropyl)piperidin-1-ium is sourced from PubChem (CID 91805833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).