amino methanesulfonate;2-octyldodecyl acetate

C23H49NO5S — CID 175393788

IUPACamino methanesulfonate;2-octyldodecyl acetate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(C)=O.CS(=O)(=O)ON
InChIInChI=1S/C22H44O2.CH5NO3S/c1-4-6-8-10-12-13-15-17-19-22(20-24-21(3)23)18-16-14-11-9-7-5-2;1-6(3,4)5-2/h22H,4-20H2,1-3H3;2H2,1H3
InChIKeyBKMZMQIXUGNLTF-UHFFFAOYSA-N
MW451.71 g/mol
LogP6.28
Rot. Bonds19

About amino methanesulfonate;2-octyldodecyl acetate

amino methanesulfonate;2-octyldodecyl acetate (PubChem CID 175393788) has the molecular formula C23H49NO5S and a molecular weight of 451.71 g/mol. Its IUPAC name is amino methanesulfonate;2-octyldodecyl acetate.

Molecular Properties

Compound Nameamino methanesulfonate;2-octyldodecyl acetate
PubChem CID175393788
Molecular FormulaC23H49NO5S
Molecular Weight451.71 g/mol
Exact Mass451.33
IUPAC Nameamino methanesulfonate;2-octyldodecyl acetate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(C)=O.CS(=O)(=O)ON
InChIInChI=1S/C22H44O2.CH5NO3S/c1-4-6-8-10-12-13-15-17-19-22(20-24-21(3)23)18-16-14-11-9-7-5-2;1-6(3,4)5-2/h22H,4-20H2,1-3H3;2H2,1H3
InChIKeyBKMZMQIXUGNLTF-UHFFFAOYSA-N
XLogP6.28
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-propylundecyl acetate
CID 170849319
methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
CID 175748375
2-octyldodecyl methanesulfonate
CID 19905964
2-octyldodecyl hydrogen carbonate
CID 89413986
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-butyloctyl carbamate
CID 22099120
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-hydroxytridecyl acetate
CID 170716401
2-decyltetradecyl propanoate
CID 160958817
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570

Frequently Asked Questions

What is the IUPAC name of amino methanesulfonate;2-octyldodecyl acetate?
The IUPAC name of amino methanesulfonate;2-octyldodecyl acetate (CID 175393788) is amino methanesulfonate;2-octyldodecyl acetate.
What is the SMILES notation for amino methanesulfonate;2-octyldodecyl acetate?
The canonical SMILES for amino methanesulfonate;2-octyldodecyl acetate is CCCCCCCCCCC(CCCCCCCC)COC(C)=O.CS(=O)(=O)ON.
What is the InChIKey of amino methanesulfonate;2-octyldodecyl acetate?
The InChIKey is BKMZMQIXUGNLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.CH5NO3S/c1-4-6-8-10-12-13-15-17-19-22(20-24-21(3)23)18-16-14-11-9-7-5-2;1-6(3,4)5-2/h22H,4-20H2,1-3H3;2H2,1H3.
What are the key properties of amino methanesulfonate;2-octyldodecyl acetate?
amino methanesulfonate;2-octyldodecyl acetate has a molecular weight of 451.71 g/mol, XLogP of 6.28, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino methanesulfonate;2-octyldodecyl acetate is sourced from PubChem (CID 175393788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).