trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide

C23H43IN2O2S — CID 71524083

IUPACtrimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide
SMILESCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-28(26,27)24-22-17-19-23(20-18-22)25(2,3)4;/h17-20,24H,5-16,21H2,1-4H3;1H/q+1;/p-1
InChIKeyZPNPJKZRWCAVQU-UHFFFAOYSA-M
MW538.58 g/mol
LogP3.33
Rot. Bonds16

About trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide

trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide (PubChem CID 71524083) has the molecular formula C23H43IN2O2S and a molecular weight of 538.58 g/mol. Its IUPAC name is trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide
PubChem CID71524083
Molecular FormulaC23H43IN2O2S
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Nametrimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide
SMILESCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-28(26,27)24-22-17-19-23(20-18-22)25(2,3)4;/h17-20,24H,5-16,21H2,1-4H3;1H/q+1;/p-1
InChIKeyZPNPJKZRWCAVQU-UHFFFAOYSA-M
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

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N-[4-(hydrazinecarbonyl)phenyl]pentane-1-sulfonamide
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N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
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N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide
CID 22889852
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073
N-[4-(tert-butylamino)phenyl]propane-1-sulfonamide
CID 112984927
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(3-methoxyphenyl)nonane-1-sulfonamide
CID 43833954
oxathiaziridine;bis(N-phenylbutane-1-sulfonamide)
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3-(octylsulfonylamino)benzoic acid
CID 152726076

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide?
The IUPAC name of trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide (CID 71524083) is trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide is CCCCCCCCCCCCCCS(=O)(=O)Nc1ccc([N+](C)(C)C)cc1.[I-].
What is the InChIKey of trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide?
The InChIKey is ZPNPJKZRWCAVQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-28(26,27)24-22-17-19-23(20-18-22)25(2,3)4;/h17-20,24H,5-16,21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide?
trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide has a molecular weight of 538.58 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide is sourced from PubChem (CID 71524083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).