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

C22H47N2O2S+ — CID 73354028

IUPACdimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C22H47N2O2S/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/q+1
InChIKeyUYFKDWVRCGUXNW-UHFFFAOYSA-N
MW403.70 g/mol
LogP5.21
Rot. Bonds19

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

dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium (PubChem CID 73354028) has the molecular formula C22H47N2O2S+ and a molecular weight of 403.70 g/mol. Its IUPAC name is dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium.

Molecular Properties

Compound Namedimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium
PubChem CID73354028
Molecular FormulaC22H47N2O2S+
Molecular Weight403.70 g/mol
Exact Mass403.34
IUPAC Namedimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C22H47N2O2S/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/q+1
InChIKeyUYFKDWVRCGUXNW-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 55.21
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 dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium?
The IUPAC name of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium (CID 73354028) is dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium.
What is the SMILES notation for dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium?
The canonical SMILES for dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium is C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium?
The InChIKey is UYFKDWVRCGUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N2O2S/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/q+1.
What are the key properties of dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium?
dimethyl-[2-[methyl(tetradecylsulfonyl)amino]ethyl]-prop-2-enylazanium has a molecular weight of 403.70 g/mol, XLogP of 5.21, 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 is sourced from PubChem (CID 73354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).