ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide

C25H55IN2O2S — CID 73351061

IUPACethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-]
InChIInChI=1S/C25H55N2O2S.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)26-23-25(3,4)24-27(5,6)8-2;/h26H,7-24H2,1-6H3;1H/q+1;/p-1
InChIKeyMJERGCFISXSFFF-UHFFFAOYSA-M
MW574.70 g/mol
LogP3.51
Rot. Bonds21

About ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide

ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide (PubChem CID 73351061) has the molecular formula C25H55IN2O2S and a molecular weight of 574.70 g/mol. Its IUPAC name is ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide.

Molecular Properties

Compound Nameethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide
PubChem CID73351061
Molecular FormulaC25H55IN2O2S
Molecular Weight574.70 g/mol
Exact Mass574.30
IUPAC Nameethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-]
InChIInChI=1S/C25H55N2O2S.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)26-23-25(3,4)24-27(5,6)8-2;/h26H,7-24H2,1-6H3;1H/q+1;/p-1
InChIKeyMJERGCFISXSFFF-UHFFFAOYSA-M
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)butane-1-sulfonamide
CID 115303565
N-(2,2-dimethylbutyl)propane-1-sulfonamide
CID 103465142
N-decylbutane-1-sulfonamide
CID 19681427
N-(2-hydroxyethyl)decane-1-sulfonamide
CID 171981376
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
CID 103466329
N-octadecylpropane-1-sulfonamide
CID 88827291
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
N-[3-(ethylamino)propyl]nonane-1-sulfonamide
CID 59769773
N-(2-methylpropyl)hexadecane-1-sulfonamide
CID 22976871
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
CID 90523075
N-(5-bromopentyl)butane-1-sulfonamide
CID 107323070
2-(nonylsulfonylamino)acetic acid
CID 4052547

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide?
The IUPAC name of ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide (CID 73351061) is ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide.
What is the SMILES notation for ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide?
The canonical SMILES for ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide is CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-].
What is the InChIKey of ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide?
The InChIKey is MJERGCFISXSFFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H55N2O2S.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)26-23-25(3,4)24-27(5,6)8-2;/h26H,7-24H2,1-6H3;1H/q+1;/p-1.
What are the key properties of ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide?
ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide has a molecular weight of 574.70 g/mol, XLogP of 3.51, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-(hexadecylsulfonylamino)-2,2-dimethylpropyl]-dimethylazanium iodide is sourced from PubChem (CID 73351061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).