O'-amino octadecyl methanedisulfonate

C19H41NO6S2 — CID 123961222

IUPACO'-amino octadecyl methanedisulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)CS(=O)(=O)ON
InChIInChI=1S/C19H41NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27(21,22)19-28(23,24)26-20/h2-20H2,1H3
InChIKeyAKEPXUFNMMQPHR-UHFFFAOYSA-N
MW443.67 g/mol
LogP4.77
Rot. Bonds21

About O'-amino octadecyl methanedisulfonate

O'-amino octadecyl methanedisulfonate (PubChem CID 123961222) has the molecular formula C19H41NO6S2 and a molecular weight of 443.67 g/mol. Its IUPAC name is O'-amino octadecyl methanedisulfonate.

Molecular Properties

Compound NameO'-amino octadecyl methanedisulfonate
PubChem CID123961222
Molecular FormulaC19H41NO6S2
Molecular Weight443.67 g/mol
Exact Mass443.24
IUPAC NameO'-amino octadecyl methanedisulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)CS(=O)(=O)ON
InChIInChI=1S/C19H41NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27(21,22)19-28(23,24)26-20/h2-20H2,1H3
InChIKeyAKEPXUFNMMQPHR-UHFFFAOYSA-N
XLogP4.77
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentyl ethanesulfonate
CID 19609002
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
1-chlorosulfonyloxyoctane
CID 54334787
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896

Frequently Asked Questions

What is the IUPAC name of O'-amino octadecyl methanedisulfonate?
The IUPAC name of O'-amino octadecyl methanedisulfonate (CID 123961222) is O'-amino octadecyl methanedisulfonate.
What is the SMILES notation for O'-amino octadecyl methanedisulfonate?
The canonical SMILES for O'-amino octadecyl methanedisulfonate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)CS(=O)(=O)ON.
What is the InChIKey of O'-amino octadecyl methanedisulfonate?
The InChIKey is AKEPXUFNMMQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27(21,22)19-28(23,24)26-20/h2-20H2,1H3.
What are the key properties of O'-amino octadecyl methanedisulfonate?
O'-amino octadecyl methanedisulfonate has a molecular weight of 443.67 g/mol, XLogP of 4.77, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O'-amino octadecyl methanedisulfonate is sourced from PubChem (CID 123961222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).