1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane

C12H18N+ — CID 91512282

IUPAC1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane
SMILESCC[N+]1=C(C)Cc2ccccc21.[3H]C
InChIInChI=1S/C11H14N.CH4/c1-3-12-9(2)8-10-6-4-5-7-11(10)12;/h4-7H,3,8H2,1-2H3;1H4/q+1;/i;1T
InChIKeyCWLKMPAOERONAL-WMTCLNHOSA-N
MW178.29 g/mol
LogP3.00
Rot. Bonds1

About 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane

1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane (PubChem CID 91512282) has the molecular formula C12H18N+ and a molecular weight of 178.29 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane.

Molecular Properties

Compound Name1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane
PubChem CID91512282
Molecular FormulaC12H18N+
Molecular Weight178.29 g/mol
Exact Mass178.15
IUPAC Name1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane
SMILESCC[N+]1=C(C)Cc2ccccc21.[3H]C
InChIInChI=1S/C11H14N.CH4/c1-3-12-9(2)8-10-6-4-5-7-11(10)12;/h4-7H,3,8H2,1-2H3;1H4/q+1;/i;1T
InChIKeyCWLKMPAOERONAL-WMTCLNHOSA-N
XLogP3.00
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane?
The IUPAC name of 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane (CID 91512282) is 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane.
What is the SMILES notation for 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane?
The canonical SMILES for 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane is CC[N+]1=C(C)Cc2ccccc21.[3H]C.
What is the InChIKey of 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane?
The InChIKey is CWLKMPAOERONAL-WMTCLNHOSA-N. The full InChI is InChI=1S/C11H14N.CH4/c1-3-12-9(2)8-10-6-4-5-7-11(10)12;/h4-7H,3,8H2,1-2H3;1H4/q+1;/i;1T.
What are the key properties of 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane?
1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane has a molecular weight of 178.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane is sourced from PubChem (CID 91512282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).