azane;methyl 9-octylheptadecane-9-sulfonate

C26H57NO3S — CID 87488633

IUPACazane;methyl 9-octylheptadecane-9-sulfonate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)S(=O)(=O)OC.N
InChIInChI=1S/C26H54O3S.H3N/c1-5-8-11-14-17-20-23-26(30(27,28)29-4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H3
InChIKeyIUBQHSJBBWXFOG-UHFFFAOYSA-N
MW463.81 g/mol
LogP9.12
Rot. Bonds23

About azane;methyl 9-octylheptadecane-9-sulfonate

azane;methyl 9-octylheptadecane-9-sulfonate (PubChem CID 87488633) has the molecular formula C26H57NO3S and a molecular weight of 463.81 g/mol. Its IUPAC name is azane;methyl 9-octylheptadecane-9-sulfonate.

Molecular Properties

Compound Nameazane;methyl 9-octylheptadecane-9-sulfonate
PubChem CID87488633
Molecular FormulaC26H57NO3S
Molecular Weight463.81 g/mol
Exact Mass463.41
IUPAC Nameazane;methyl 9-octylheptadecane-9-sulfonate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)S(=O)(=O)OC.N
InChIInChI=1S/C26H54O3S.H3N/c1-5-8-11-14-17-20-23-26(30(27,28)29-4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H3
InChIKeyIUBQHSJBBWXFOG-UHFFFAOYSA-N
XLogP9.12
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.81
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21-undecyltritetracontane-21-sulfonic acid
CID 175161908
azane;propyl 2-methylnonadecane-2-sulfonate
CID 88762591
azane;methyl octadecyl sulfate
CID 89401609
1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
CID 87151392
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
CID 158400651
CID 158400651
icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
CID 175162578
7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium
CID 175821307
1,1,1-trimethoxytridecane
CID 102481821
11-methoxy-11-nonyltetracosane
CID 159441841
2,2-difluorodecanal
CID 14644932
azane;sulfuric acid;1-undecoxyundecane
CID 174702560

Frequently Asked Questions

What is the IUPAC name of azane;methyl 9-octylheptadecane-9-sulfonate?
The IUPAC name of azane;methyl 9-octylheptadecane-9-sulfonate (CID 87488633) is azane;methyl 9-octylheptadecane-9-sulfonate.
What is the SMILES notation for azane;methyl 9-octylheptadecane-9-sulfonate?
The canonical SMILES for azane;methyl 9-octylheptadecane-9-sulfonate is CCCCCCCCC(CCCCCCCC)(CCCCCCCC)S(=O)(=O)OC.N.
What is the InChIKey of azane;methyl 9-octylheptadecane-9-sulfonate?
The InChIKey is IUBQHSJBBWXFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3S.H3N/c1-5-8-11-14-17-20-23-26(30(27,28)29-4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H3.
What are the key properties of azane;methyl 9-octylheptadecane-9-sulfonate?
azane;methyl 9-octylheptadecane-9-sulfonate has a molecular weight of 463.81 g/mol, XLogP of 9.12, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 9-octylheptadecane-9-sulfonate is sourced from PubChem (CID 87488633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).