1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium

C22H45N2O2S+ — CID 24945181

IUPAC1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C22H45N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-27(25,26)23-17-20-24(3,19-5-2)21-18-23/h5H,2,4,6-22H2,1,3H3/q+1
InChIKeyDICXATZULFTEGB-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.97
Rot. Bonds16

About 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium

1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium (PubChem CID 24945181) has the molecular formula C22H45N2O2S+ and a molecular weight of 401.68 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
PubChem CID24945181
Molecular FormulaC22H45N2O2S+
Molecular Weight401.68 g/mol
Exact Mass401.32
IUPAC Name1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C22H45N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-27(25,26)23-17-20-24(3,19-5-2)21-18-23/h5H,2,4,6-22H2,1,3H3/q+1
InChIKeyDICXATZULFTEGB-UHFFFAOYSA-N
XLogP4.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.97
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

Diethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide
CID 73346466
Diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
CID 73347966
2-[Hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide
CID 73351064
Dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide
CID 73354027
Diethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium
CID 73346467
Diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium
CID 73347967
2-[Hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium
CID 73351065
Dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium
CID 73354028
1-Ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium
CID 24945083
1-Ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945084
1-Ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945085
1-Methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945086

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The IUPAC name of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium (CID 24945181) is 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium is C=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The InChIKey is DICXATZULFTEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-27(25,26)23-17-20-24(3,19-5-2)21-18-23/h5H,2,4,6-22H2,1,3H3/q+1.
What are the key properties of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium has a molecular weight of 401.68 g/mol, XLogP of 4.97, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium is sourced from PubChem (CID 24945181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).