methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium

C14H27NO3S — CID 157376058

IUPACmethane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESC.CC1=[N+](C)C2=C(CCCC2)C1(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C12H20N.CH4O3S.CH4/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-5(2,3)4;/h5-8H2,1-4H3;1H3,(H,2,3,4);1H4/q+1;;/p-1
InChIKeyZGHYNGHHIHCWGL-UHFFFAOYSA-M
MW289.44 g/mol
LogP2.76
Rot. Bonds

About methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium

methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium (PubChem CID 157376058) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium.

Molecular Properties

Compound Namemethane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
PubChem CID157376058
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namemethane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESC.CC1=[N+](C)C2=C(CCCC2)C1(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C12H20N.CH4O3S.CH4/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-5(2,3)4;/h5-8H2,1-4H3;1H3,(H,2,3,4);1H4/q+1;;/p-1
InChIKeyZGHYNGHHIHCWGL-UHFFFAOYSA-M
XLogP2.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The IUPAC name of methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium (CID 157376058) is methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium.
What is the SMILES notation for methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The canonical SMILES for methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium is C.CC1=[N+](C)C2=C(CCCC2)C1(C)C.CS(=O)(=O)[O-].
What is the InChIKey of methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The InChIKey is ZGHYNGHHIHCWGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N.CH4O3S.CH4/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-5(2,3)4;/h5-8H2,1-4H3;1H3,(H,2,3,4);1H4/q+1;;/p-1.
What are the key properties of methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium has a molecular weight of 289.44 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium is sourced from PubChem (CID 157376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).