methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate

C35H73NO5S — CID 175748375

IUPACmethanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CN.CS(=O)(=O)O
InChIInChI=1S/C34H69NO2.CH4O3S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33(32-37-34(36)31-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-5(2,3)4/h33H,3-32,35H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVPJIXOXDXMCDBU-UHFFFAOYSA-N
MW620.04 g/mol
LogP10.57
Rot. Bonds31

About methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate

methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate (PubChem CID 175748375) has the molecular formula C35H73NO5S and a molecular weight of 620.04 g/mol. Its IUPAC name is methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate.

Molecular Properties

Compound Namemethanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
PubChem CID175748375
Molecular FormulaC35H73NO5S
Molecular Weight620.04 g/mol
Exact Mass619.52
IUPAC Namemethanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CN.CS(=O)(=O)O
InChIInChI=1S/C34H69NO2.CH4O3S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33(32-37-34(36)31-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-5(2,3)4/h33H,3-32,35H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVPJIXOXDXMCDBU-UHFFFAOYSA-N
XLogP10.57
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.04
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
2-decyltetradecyl propanoate
CID 160958817
2-butyldecyl 2-sulfooxyacetate
CID 18954978
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
2-octyldodecyl 2-methoxyacetate
CID 129279651
amino methanesulfonate;2-octyldodecyl acetate
CID 175393788
2-octyldodecyl hydrogen carbonate
CID 89413986

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate?
The IUPAC name of methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate (CID 175748375) is methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate.
What is the SMILES notation for methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate?
The canonical SMILES for methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CN.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate?
The InChIKey is VPJIXOXDXMCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO2.CH4O3S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33(32-37-34(36)31-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;1-5(2,3)4/h33H,3-32,35H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate?
methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate has a molecular weight of 620.04 g/mol, XLogP of 10.57, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate is sourced from PubChem (CID 175748375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).