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

C24H51BrN2O2S — CID 73351064

IUPAC2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C24H51N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyWBYVNXIIBYMGAJ-UHFFFAOYSA-M
MW511.66 g/mol
LogP3.00
Rot. Bonds21

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

2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide (PubChem CID 73351064) has the molecular formula C24H51BrN2O2S and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Name2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide
PubChem CID73351064
Molecular FormulaC24H51BrN2O2S
Molecular Weight511.66 g/mol
Exact Mass510.29
IUPAC Name2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C24H51N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyWBYVNXIIBYMGAJ-UHFFFAOYSA-M
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 53.00
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 bromide?
The IUPAC name of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide (CID 73351064) is 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide.
What is the SMILES notation for 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide?
The canonical SMILES for 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide is C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide?
The InChIKey is WBYVNXIIBYMGAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H51N2O2S.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide?
2-[hexadecylsulfonyl(methyl)amino]ethyl-dimethyl-prop-2-enylazanium bromide has a molecular weight of 511.66 g/mol, XLogP of 3.00, 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 bromide is sourced from PubChem (CID 73351064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).