1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine

C19H29N2O3S+ — CID 156650271

IUPAC1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILESCC[N+]1=C(NCC2CCCO2)CCCC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-21-18(15-9-11-17(12-10-15)25(2,22)23)7-4-8-19(21)20-14-16-6-5-13-24-16/h9-12,16,18H,3-8,13-14H2,1-2H3/p+1
InChIKeyKBTOWQBYEWCUGX-UHFFFAOYSA-O
MW365.52 g/mol
LogP2.51
Rot. Bonds5

About 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine

1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine (PubChem CID 156650271) has the molecular formula C19H29N2O3S+ and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine.

Molecular Properties

Compound Name1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine
PubChem CID156650271
Molecular FormulaC19H29N2O3S+
Molecular Weight365.52 g/mol
Exact Mass365.19
IUPAC Name1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILESCC[N+]1=C(NCC2CCCO2)CCCC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-21-18(15-9-11-17(12-10-15)25(2,22)23)7-4-8-19(21)20-14-16-6-5-13-24-16/h9-12,16,18H,3-8,13-14H2,1-2H3/p+1
InChIKeyKBTOWQBYEWCUGX-UHFFFAOYSA-O
XLogP2.51
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
N-[4-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82833910
N-[2-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82835843
CID 156650386
CID 156650386
4-ethyl-6-(4-methylsulfonylphenyl)-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 11176284
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95758235
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 94032924
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
CID 59331329
4-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The IUPAC name of 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine (CID 156650271) is 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine.
What is the SMILES notation for 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The canonical SMILES for 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine is CC[N+]1=C(NCC2CCCO2)CCCC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The InChIKey is KBTOWQBYEWCUGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O3S/c1-3-21-18(15-9-11-17(12-10-15)25(2,22)23)7-4-8-19(21)20-14-16-6-5-13-24-16/h9-12,16,18H,3-8,13-14H2,1-2H3/p+1.
What are the key properties of 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine has a molecular weight of 365.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-6-amine is sourced from PubChem (CID 156650271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).