amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid

C24H55N2O3S+ — CID 174469134

IUPACamino(trimethyl)azanium;icos-1-ene;methanesulfonic acid
SMILESC=CCCCCCCCCCCCCCCCCCC.CS(=O)(=O)O.C[N+](C)(C)N
InChIInChI=1S/C20H40.C3H11N2.CH4O3S/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-5(2,3)4/h3H,1,4-20H2,2H3;4H2,1-3H3;1H3,(H,2,3,4)/q;+1;
InChIKeyYQRCUCWJJIYJCV-UHFFFAOYSA-N
MW451.78 g/mol
LogP6.89
Rot. Bonds17

About amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid

amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid (PubChem CID 174469134) has the molecular formula C24H55N2O3S+ and a molecular weight of 451.78 g/mol. Its IUPAC name is amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid.

Molecular Properties

Compound Nameamino(trimethyl)azanium;icos-1-ene;methanesulfonic acid
PubChem CID174469134
Molecular FormulaC24H55N2O3S+
Molecular Weight451.78 g/mol
Exact Mass451.39
IUPAC Nameamino(trimethyl)azanium;icos-1-ene;methanesulfonic acid
SMILESC=CCCCCCCCCCCCCCCCCCC.CS(=O)(=O)O.C[N+](C)(C)N
InChIInChI=1S/C20H40.C3H11N2.CH4O3S/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-5(2,3)4/h3H,1,4-20H2,2H3;4H2,1-3H3;1H3,(H,2,3,4)/q;+1;
InChIKeyYQRCUCWJJIYJCV-UHFFFAOYSA-N
XLogP6.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bismuthane;oct-1-ene;sulfane
CID 174601016
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
octadec-1-ene;tetradec-1-ene
CID 158470925
octadecane;octadec-1-ene
CID 162018238
dec-1-ene;ethene
CID 161044144
oct-1-ene;tetrahydrochloride
CID 172847494
oct-1-ene;hydrobromide
CID 88838560
dodec-1-ene;ethene
CID 158697165
hexadec-1-ene;phosphoric acid
CID 172734744

Frequently Asked Questions

What is the IUPAC name of amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid?
The IUPAC name of amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid (CID 174469134) is amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid.
What is the SMILES notation for amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid?
The canonical SMILES for amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid is C=CCCCCCCCCCCCCCCCCCC.CS(=O)(=O)O.C[N+](C)(C)N.
What is the InChIKey of amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid?
The InChIKey is YQRCUCWJJIYJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40.C3H11N2.CH4O3S/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-5(2,3)4/h3H,1,4-20H2,2H3;4H2,1-3H3;1H3,(H,2,3,4)/q;+1;.
What are the key properties of amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid?
amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid has a molecular weight of 451.78 g/mol, XLogP of 6.89, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino(trimethyl)azanium;icos-1-ene;methanesulfonic acid is sourced from PubChem (CID 174469134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).