3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate

C16H35NO4S — CID 58463216

IUPAC3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO4S/c1-6-7-8-9-10-13-21-16(2,3)15-17(4,5)12-11-14-22(18,19)20/h6-15H2,1-5H3
InChIKeyOQADOJVDTCJJNZ-UHFFFAOYSA-N
MW337.53 g/mol
LogP2.76
Rot. Bonds13

About 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate

3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 58463216) has the molecular formula C16H35NO4S and a molecular weight of 337.53 g/mol. Its IUPAC name is 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
PubChem CID58463216
Molecular FormulaC16H35NO4S
Molecular Weight337.53 g/mol
Exact Mass337.23
IUPAC Name3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO4S/c1-6-7-8-9-10-13-21-16(2,3)15-17(4,5)12-11-14-22(18,19)20/h6-15H2,1-5H3
InChIKeyOQADOJVDTCJJNZ-UHFFFAOYSA-N
XLogP2.76
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
CID 58463213
3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
CID 53477172
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
CID 140791298
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002

Frequently Asked Questions

What is the IUPAC name of 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate (CID 58463216) is 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is OQADOJVDTCJJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO4S/c1-6-7-8-9-10-13-21-16(2,3)15-17(4,5)12-11-14-22(18,19)20/h6-15H2,1-5H3.
What are the key properties of 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 337.53 g/mol, XLogP of 2.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58463216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).