dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide

C22H47BrN2O2S — CID 73354027

IUPACdimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H47N2O2S.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-27(25,26)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyCGNINUVOIUHEON-UHFFFAOYSA-M
MW483.60 g/mol
LogP2.22
Rot. Bonds19

About dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide

dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide (PubChem CID 73354027) has the molecular formula C22H47BrN2O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide.

Molecular Properties

Compound Namedimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide
PubChem CID73354027
Molecular FormulaC22H47BrN2O2S
Molecular Weight483.60 g/mol
Exact Mass482.25
IUPAC Namedimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H47N2O2S.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-27(25,26)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyCGNINUVOIUHEON-UHFFFAOYSA-M
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 52.22
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'}

Analyze dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide?
The IUPAC name of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide (CID 73354027) is dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide.
What is the SMILES notation for dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide?
The canonical SMILES for dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide is C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.[Br-].
What is the InChIKey of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide?
The InChIKey is CGNINUVOIUHEON-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H47N2O2S.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-27(25,26)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide?
dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide has a molecular weight of 483.60 g/mol, XLogP of 2.22, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium bromide is sourced from PubChem (CID 73354027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).