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

C24H51N2O2S+ — CID 73351065

IUPAC2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C24H51N2O2S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(27,28)25(3)21-23-26(4,5)22-7-2/h7H,2,6,8-24H2,1,3-5H3/q+1
InChIKeyKAPIFFWSTGINHB-UHFFFAOYSA-N
MW431.75 g/mol
LogP5.99
Rot. Bonds21

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

2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium (PubChem CID 73351065) has the molecular formula C24H51N2O2S+ and a molecular weight of 431.75 g/mol. Its IUPAC name is 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium
PubChem CID73351065
Molecular FormulaC24H51N2O2S+
Molecular Weight431.75 g/mol
Exact Mass431.37
IUPAC Name2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C24H51N2O2S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(27,28)25(3)21-23-26(4,5)22-7-2/h7H,2,6,8-24H2,1,3-5H3/q+1
InChIKeyKAPIFFWSTGINHB-UHFFFAOYSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 55.99
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 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium?
The IUPAC name of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium (CID 73351065) is 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium.
What is the SMILES notation for 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium?
The canonical SMILES for 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium?
The InChIKey is KAPIFFWSTGINHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N2O2S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(27,28)25(3)21-23-26(4,5)22-7-2/h7H,2,6,8-24H2,1,3-5H3/q+1.
What are the key properties of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium?
2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium has a molecular weight of 431.75 g/mol, XLogP of 5.99, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 73351065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).