6-methylheptyl nonane-1-sulfonate;tetraethylazanium

C25H56NO3S+ — CID 175528813

IUPAC6-methylheptyl nonane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCS(=O)(=O)OCCCCCC(C)C.CC[N+](CC)(CC)CC
InChIInChI=1S/C17H36O3S.C8H20N/c1-4-5-6-7-8-9-13-16-21(18,19)20-15-12-10-11-14-17(2)3;1-5-9(6-2,7-3)8-4/h17H,4-16H2,1-3H3;5-8H2,1-4H3/q;+1
InChIKeyZESMSHWFBFTHCN-UHFFFAOYSA-N
MW450.79 g/mol
LogP7.18
Rot. Bonds19

About 6-methylheptyl nonane-1-sulfonate;tetraethylazanium

6-methylheptyl nonane-1-sulfonate;tetraethylazanium (PubChem CID 175528813) has the molecular formula C25H56NO3S+ and a molecular weight of 450.79 g/mol. Its IUPAC name is 6-methylheptyl nonane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name6-methylheptyl nonane-1-sulfonate;tetraethylazanium
PubChem CID175528813
Molecular FormulaC25H56NO3S+
Molecular Weight450.79 g/mol
Exact Mass450.40
IUPAC Name6-methylheptyl nonane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCS(=O)(=O)OCCCCCC(C)C.CC[N+](CC)(CC)CC
InChIInChI=1S/C17H36O3S.C8H20N/c1-4-5-6-7-8-9-13-16-21(18,19)20-15-12-10-11-14-17(2)3;1-5-9(6-2,7-3)8-4/h17H,4-16H2,1-3H3;5-8H2,1-4H3/q;+1
InChIKeyZESMSHWFBFTHCN-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
CID 87587825
CID 87587825
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
octyl propane-1-sulfonate
CID 19702367
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl nonane-1-sulfonate;tetraethylazanium?
The IUPAC name of 6-methylheptyl nonane-1-sulfonate;tetraethylazanium (CID 175528813) is 6-methylheptyl nonane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 6-methylheptyl nonane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 6-methylheptyl nonane-1-sulfonate;tetraethylazanium is CCCCCCCCCS(=O)(=O)OCCCCCC(C)C.CC[N+](CC)(CC)CC.
What is the InChIKey of 6-methylheptyl nonane-1-sulfonate;tetraethylazanium?
The InChIKey is ZESMSHWFBFTHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S.C8H20N/c1-4-5-6-7-8-9-13-16-21(18,19)20-15-12-10-11-14-17(2)3;1-5-9(6-2,7-3)8-4/h17H,4-16H2,1-3H3;5-8H2,1-4H3/q;+1.
What are the key properties of 6-methylheptyl nonane-1-sulfonate;tetraethylazanium?
6-methylheptyl nonane-1-sulfonate;tetraethylazanium has a molecular weight of 450.79 g/mol, XLogP of 7.18, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl nonane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 175528813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).