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

C22H45BrN2O2S — CID 24945180

IUPAC1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C22H45N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyLELZNPGSVUMYBE-UHFFFAOYSA-M
MW481.59 g/mol
LogP1.97
Rot. Bonds16

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

1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide (PubChem CID 24945180) has the molecular formula C22H45BrN2O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
PubChem CID24945180
Molecular FormulaC22H45BrN2O2S
Molecular Weight481.59 g/mol
Exact Mass480.24
IUPAC Name1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C22H45N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyLELZNPGSVUMYBE-UHFFFAOYSA-M
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The IUPAC name of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide (CID 24945180) is 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide.
What is the SMILES notation for 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The canonical SMILES for 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide is C=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The InChIKey is LELZNPGSVUMYBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45N2O2S.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
1-methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide has a molecular weight of 481.59 g/mol, XLogP of 1.97, 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 bromide is sourced from PubChem (CID 24945180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).