1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium

C16H33N2O2S+ — CID 24945087

IUPAC1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCC)CC1
InChIInChI=1S/C16H33N2O2S/c1-4-6-7-8-9-10-16-21(19,20)17-11-14-18(3,13-5-2)15-12-17/h5H,2,4,6-16H2,1,3H3/q+1
InChIKeyWAQCOYMVAVLECY-UHFFFAOYSA-N
MW317.52 g/mol
LogP2.62
Rot. Bonds10

About 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium

1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium (PubChem CID 24945087) has the molecular formula C16H33N2O2S+ and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
PubChem CID24945087
Molecular FormulaC16H33N2O2S+
Molecular Weight317.52 g/mol
Exact Mass317.23
IUPAC Name1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCC)CC1
InChIInChI=1S/C16H33N2O2S/c1-4-6-7-8-9-10-16-21(19,20)17-11-14-18(3,13-5-2)15-12-17/h5H,2,4,6-16H2,1,3H3/q+1
InChIKeyWAQCOYMVAVLECY-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 52.62
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-octylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The IUPAC name of 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium (CID 24945087) is 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The canonical SMILES for 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium is C=CC[N+]1(C)CCN(S(=O)(=O)CCCCCCCC)CC1.
What is the InChIKey of 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The InChIKey is WAQCOYMVAVLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N2O2S/c1-4-6-7-8-9-10-16-21(19,20)17-11-14-18(3,13-5-2)15-12-17/h5H,2,4,6-16H2,1,3H3/q+1.
What are the key properties of 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium?
1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium has a molecular weight of 317.52 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium is sourced from PubChem (CID 24945087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).