1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide

C16H35IN2O2S — CID 44887801

IUPAC1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
SMILESCCCCCCCCS(=O)(=O)N1CC[N+](CC)(CC)CC1.[I-]
InChIInChI=1S/C16H35N2O2S.HI/c1-4-7-8-9-10-11-16-21(19,20)17-12-14-18(5-2,6-3)15-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyUNUIOXCPQYYPAG-UHFFFAOYSA-M
MW446.44 g/mol
LogP-0.15
Rot. Bonds10

About 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide

1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide (PubChem CID 44887801) has the molecular formula C16H35IN2O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
PubChem CID44887801
Molecular FormulaC16H35IN2O2S
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
SMILESCCCCCCCCS(=O)(=O)N1CC[N+](CC)(CC)CC1.[I-]
InChIInChI=1S/C16H35N2O2S.HI/c1-4-7-8-9-10-11-16-21(19,20)17-12-14-18(5-2,6-3)15-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyUNUIOXCPQYYPAG-UHFFFAOYSA-M
XLogP-0.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945343
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
CID 24945503
1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
N-[hydroxy-[5-(4-methylpiperazin-1-yl)sulfonylpentyl]amino]-N-pentylhydroxylamine
CID 174945817
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide?
The IUPAC name of 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide (CID 44887801) is 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide.
What is the SMILES notation for 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide?
The canonical SMILES for 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide is CCCCCCCCS(=O)(=O)N1CC[N+](CC)(CC)CC1.[I-].
What is the InChIKey of 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide?
The InChIKey is UNUIOXCPQYYPAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35N2O2S.HI/c1-4-7-8-9-10-11-16-21(19,20)17-12-14-18(5-2,6-3)15-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide?
1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide has a molecular weight of 446.44 g/mol, XLogP of -0.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide is sourced from PubChem (CID 44887801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).