(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium

C17H20N+ — CID 123343784

IUPAC(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1
InChIInChI=1S/C17H20N/c1-4-14-5-7-15-9-11-17(2,13-18-3)12-10-16(15)8-6-14/h3,5-12,14H,4,13H2,1-2H3/q+1
InChIKeyCFLXZGFHOYWSCJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP4.53
Rot. Bonds2

About (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium

(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium (PubChem CID 123343784) has the molecular formula C17H20N+ and a molecular weight of 238.35 g/mol. Its IUPAC name is (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium.

Molecular Properties

Compound Name(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium
PubChem CID123343784
Molecular FormulaC17H20N+
Molecular Weight238.35 g/mol
Exact Mass238.16
IUPAC Name(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1
InChIInChI=1S/C17H20N/c1-4-14-5-7-15-9-11-17(2,13-18-3)12-10-16(15)8-6-14/h3,5-12,14H,4,13H2,1-2H3/q+1
InChIKeyCFLXZGFHOYWSCJ-UHFFFAOYSA-N
XLogP4.53
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium 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 (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium?
The IUPAC name of (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium (CID 123343784) is (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium.
What is the SMILES notation for (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium?
The canonical SMILES for (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium is C#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1.
What is the InChIKey of (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium?
The InChIKey is CFLXZGFHOYWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N/c1-4-14-5-7-15-9-11-17(2,13-18-3)12-10-16(15)8-6-14/h3,5-12,14H,4,13H2,1-2H3/q+1.
What are the key properties of (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium?
(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium has a molecular weight of 238.35 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-3-methyl-8H-heptalen-3-yl)methyl-methylidyneazanium is sourced from PubChem (CID 123343784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).