2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid

C37H75NO7S — CID 57037721

IUPAC2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO7S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-45-34-35(39)33-38(30-32-46(42,43)44)37(41)36(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,42,43,44)
InChIKeyBQMMPZLYAMCGOZ-UHFFFAOYSA-N
MW678.07 g/mol
LogP9.01
Rot. Bonds36

About 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid

2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid (PubChem CID 57037721) has the molecular formula C37H75NO7S and a molecular weight of 678.07 g/mol. Its IUPAC name is 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid
PubChem CID57037721
Molecular FormulaC37H75NO7S
Molecular Weight678.07 g/mol
Exact Mass677.53
IUPAC Name2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO7S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-45-34-35(39)33-38(30-32-46(42,43)44)37(41)36(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,42,43,44)
InChIKeyBQMMPZLYAMCGOZ-UHFFFAOYSA-N
XLogP9.01
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.07
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
N,N-didodecyl-2-hydroxyoctadecanamide
CID 175541857
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
CID 19982435
N-(3-hexadecoxy-2-hydroxypropyl)-15-hydroxy-N-(2-hydroxyethyl)pentadecanamide
CID 139639964
5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374
1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
CID 87356589
2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate
CID 54371323
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
1,4-dioctoxybutan-2-ol
CID 91047029

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid (CID 57037721) is 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid is CCCCCCCCCCCCCCCCOCC(O)CN(CCS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid?
The InChIKey is BQMMPZLYAMCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO7S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-45-34-35(39)33-38(30-32-46(42,43)44)37(41)36(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,42,43,44).
What are the key properties of 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid?
2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid has a molecular weight of 678.07 g/mol, XLogP of 9.01, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hexadecoxy-2-hydroxypropyl)-(2-hydroxyhexadecanoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 57037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).