2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid

C24H47NO7S — CID 23267038

IUPAC2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid
SMILESCCCCCCCC(C)OC(=O)CN(CCS(=O)(=O)O)CC(=O)OC(C)CCCCCCC
InChIInChI=1S/C24H47NO7S/c1-5-7-9-11-13-15-21(3)31-23(26)19-25(17-18-33(28,29)30)20-24(27)32-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3,(H,28,29,30)
InChIKeyFIXUITTZJQSCRA-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.76
Rot. Bonds21

About 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid

2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid (PubChem CID 23267038) has the molecular formula C24H47NO7S and a molecular weight of 493.71 g/mol. Its IUPAC name is 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid
PubChem CID23267038
Molecular FormulaC24H47NO7S
Molecular Weight493.71 g/mol
Exact Mass493.31
IUPAC Name2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid
SMILESCCCCCCCC(C)OC(=O)CN(CCS(=O)(=O)O)CC(=O)OC(C)CCCCCCC
InChIInChI=1S/C24H47NO7S/c1-5-7-9-11-13-15-21(3)31-23(26)19-25(17-18-33(28,29)30)20-24(27)32-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3,(H,28,29,30)
InChIKeyFIXUITTZJQSCRA-UHFFFAOYSA-N
XLogP4.76
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pentadecan-2-yl 2-bromoacetate
CID 536336
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
tetradecan-2-yl 6-bromohexanoate
CID 534466

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid (CID 23267038) is 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid is CCCCCCCC(C)OC(=O)CN(CCS(=O)(=O)O)CC(=O)OC(C)CCCCCCC.
What is the InChIKey of 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid?
The InChIKey is FIXUITTZJQSCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO7S/c1-5-7-9-11-13-15-21(3)31-23(26)19-25(17-18-33(28,29)30)20-24(27)32-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3,(H,28,29,30).
What are the key properties of 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid?
2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid has a molecular weight of 493.71 g/mol, XLogP of 4.76, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-nonan-2-yloxy-2-oxoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 23267038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).