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

C27H55BrN2O2S — CID 24945262

IUPAC1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C27H55N2O2S.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32(30,31)28-22-25-29(6-3,24-5-2)26-23-28;/h5H,2,4,6-27H2,1,3H3;1H/q+1;/p-1
InChIKeyMJZFDVZLNZQWRT-UHFFFAOYSA-M
MW551.72 g/mol
LogP3.92
Rot. Bonds21

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

1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (PubChem CID 24945262) has the molecular formula C27H55BrN2O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
PubChem CID24945262
Molecular FormulaC27H55BrN2O2S
Molecular Weight551.72 g/mol
Exact Mass550.32
IUPAC Name1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C27H55N2O2S.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32(30,31)28-22-25-29(6-3,24-5-2)26-23-28;/h5H,2,4,6-27H2,1,3H3;1H/q+1;/p-1
InChIKeyMJZFDVZLNZQWRT-UHFFFAOYSA-M
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 53.92
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-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The IUPAC name of 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (CID 24945262) is 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.
What is the SMILES notation for 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The canonical SMILES for 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is C=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The InChIKey is MJZFDVZLNZQWRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H55N2O2S.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32(30,31)28-22-25-29(6-3,24-5-2)26-23-28;/h5H,2,4,6-27H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide has a molecular weight of 551.72 g/mol, XLogP of 3.92, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is sourced from PubChem (CID 24945262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).