diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide

C26H55BrN2O2S — CID 73347966

IUPACdiethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C26H55N2O2S.BrH/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(29,30)27(5)23-25-28(8-3,9-4)24-7-2;/h7H,2,6,8-26H2,1,3-5H3;1H/q+1;/p-1
InChIKeyQYXKHVBIRARBLV-UHFFFAOYSA-M
MW539.71 g/mol
LogP3.78
Rot. Bonds23

About diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide

diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide (PubChem CID 73347966) has the molecular formula C26H55BrN2O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
PubChem CID73347966
Molecular FormulaC26H55BrN2O2S
Molecular Weight539.71 g/mol
Exact Mass538.32
IUPAC Namediethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C26H55N2O2S.BrH/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(29,30)27(5)23-25-28(8-3,9-4)24-7-2;/h7H,2,6,8-26H2,1,3-5H3;1H/q+1;/p-1
InChIKeyQYXKHVBIRARBLV-UHFFFAOYSA-M
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide?
The IUPAC name of diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide (CID 73347966) is diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide.
What is the SMILES notation for diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide?
The canonical SMILES for diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide is C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide?
The InChIKey is QYXKHVBIRARBLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H55N2O2S.BrH/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(29,30)27(5)23-25-28(8-3,9-4)24-7-2;/h7H,2,6,8-26H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide?
diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide has a molecular weight of 539.71 g/mol, XLogP of 3.78, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[hexadecylsulfonyl(methyl)amino]ethyl]-prop-2-enylazanium bromide is sourced from PubChem (CID 73347966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).