tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium

C19H42NO2S2+ — CID 4099917

IUPACtris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
SMILESCC(C)C[N+](CCCCCCSS(C)(=O)=O)(CC(C)C)CC(C)C
InChIInChI=1S/C19H42NO2S2/c1-17(2)14-20(15-18(3)4,16-19(5)6)12-10-8-9-11-13-23-24(7,21)22/h17-19H,8-16H2,1-7H3/q+1
InChIKeyWXKBFCCTCBRVND-UHFFFAOYSA-N
MW380.68 g/mol
LogP5.02
Rot. Bonds14

About tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium

tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium (PubChem CID 4099917) has the molecular formula C19H42NO2S2+ and a molecular weight of 380.68 g/mol. Its IUPAC name is tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium.

Molecular Properties

Compound Nametris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
PubChem CID4099917
Molecular FormulaC19H42NO2S2+
Molecular Weight380.68 g/mol
Exact Mass380.27
IUPAC Nametris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
SMILESCC(C)C[N+](CCCCCCSS(C)(=O)=O)(CC(C)C)CC(C)C
InChIInChI=1S/C19H42NO2S2/c1-17(2)14-20(15-18(3)4,16-19(5)6)12-10-8-9-11-13-23-24(7,21)22/h17-19H,8-16H2,1-7H3/q+1
InChIKeyWXKBFCCTCBRVND-UHFFFAOYSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 46783166
trihexyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 57369205
trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
CID 71752782
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
ethyl-dihexyl-(2-methylpropyl)azanium
CID 87480234
1,2-bis(methylsulfonylsulfanyl)ethane
CID 564320
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
CID 171042466
CID 171042466
6-[dimethyl(2-methylpropyl)azaniumyl]hexyl-dimethyl-(2-methylpropyl)azanium
CID 24833342
tris-decyl(4-methylpentyl)azanium
CID 156729698
ethyl-tris(6-methylheptyl)azanium
CID 19849312

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium?
The IUPAC name of tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium (CID 4099917) is tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium.
What is the SMILES notation for tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium?
The canonical SMILES for tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium is CC(C)C[N+](CCCCCCSS(C)(=O)=O)(CC(C)C)CC(C)C.
What is the InChIKey of tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium?
The InChIKey is WXKBFCCTCBRVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42NO2S2/c1-17(2)14-20(15-18(3)4,16-19(5)6)12-10-8-9-11-13-23-24(7,21)22/h17-19H,8-16H2,1-7H3/q+1.
What are the key properties of tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium?
tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium has a molecular weight of 380.68 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium is sourced from PubChem (CID 4099917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).