1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide

C26H53BrN2O2S — CID 24945258

IUPAC1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C26H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31(29,30)27-21-24-28(3,23-5-2)25-22-27;/h5H,2,4,6-26H2,1,3H3;1H/q+1;/p-1
InChIKeyBOCBRPXQNIMCCN-UHFFFAOYSA-M
MW537.69 g/mol
LogP3.53
Rot. Bonds20

About 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide

1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (PubChem CID 24945258) has the molecular formula C26H53BrN2O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
PubChem CID24945258
Molecular FormulaC26H53BrN2O2S
Molecular Weight537.69 g/mol
Exact Mass536.30
IUPAC Name1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C26H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31(29,30)27-21-24-28(3,23-5-2)25-22-27;/h5H,2,4,6-26H2,1,3H3;1H/q+1;/p-1
InChIKeyBOCBRPXQNIMCCN-UHFFFAOYSA-M
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.53
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-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The IUPAC name of 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (CID 24945258) is 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.
What is the SMILES notation for 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The canonical SMILES for 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is C=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The InChIKey is BOCBRPXQNIMCCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31(29,30)27-21-24-28(3,23-5-2)25-22-27;/h5H,2,4,6-26H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide has a molecular weight of 537.69 g/mol, XLogP of 3.53, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is sourced from PubChem (CID 24945258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).