(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium

C11H18N+ — CID 11616618

IUPAC(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium
SMILESC/C=C1\CCCC2CC[N+](C)=C12
InChIInChI=1S/C11H18N/c1-3-9-5-4-6-10-7-8-12(2)11(9)10/h3,10H,4-8H2,1-2H3/q+1/b9-3+
InChIKeyMRLOPVNEHJCDGC-YCRREMRBSA-N
MW164.27 g/mol
LogP2.22
Rot. Bonds

About (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium

(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium (PubChem CID 11616618) has the molecular formula C11H18N+ and a molecular weight of 164.27 g/mol. Its IUPAC name is (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium.

Molecular Properties

Compound Name(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium
PubChem CID11616618
Molecular FormulaC11H18N+
Molecular Weight164.27 g/mol
Exact Mass164.14
IUPAC Name(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium
SMILESC/C=C1\CCCC2CC[N+](C)=C12
InChIInChI=1S/C11H18N/c1-3-9-5-4-6-10-7-8-12(2)11(9)10/h3,10H,4-8H2,1-2H3/q+1/b9-3+
InChIKeyMRLOPVNEHJCDGC-YCRREMRBSA-N
XLogP2.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium?
The IUPAC name of (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium (CID 11616618) is (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium.
What is the SMILES notation for (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium?
The canonical SMILES for (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium is C/C=C1\CCCC2CC[N+](C)=C12.
What is the InChIKey of (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium?
The InChIKey is MRLOPVNEHJCDGC-YCRREMRBSA-N. The full InChI is InChI=1S/C11H18N/c1-3-9-5-4-6-10-7-8-12(2)11(9)10/h3,10H,4-8H2,1-2H3/q+1/b9-3+.
What are the key properties of (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium?
(7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium has a molecular weight of 164.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-ethylidene-1-methyl-2,3,3a,4,5,6-hexahydroindol-1-ium is sourced from PubChem (CID 11616618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).