N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium

C24H30N+ — CID 123964141

IUPACN-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium
SMILESCC=CC(C)C=CC#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1
InChIInChI=1S/C24H30N/c1-5-8-20(3)9-7-18-25-19-24(4)16-14-22-12-10-21(6-2)11-13-23(22)15-17-24/h5,7-17,20-21H,6,19H2,1-4H3/q+1
InChIKeySMUKQVHVVVGXGU-UHFFFAOYSA-N
MW332.51 g/mol
LogP6.67
Rot. Bonds4

About N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium

N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium (PubChem CID 123964141) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium.

Molecular Properties

Compound NameN-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium
PubChem CID123964141
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC NameN-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium
SMILESCC=CC(C)C=CC#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1
InChIInChI=1S/C24H30N/c1-5-8-20(3)9-7-18-25-19-24(4)16-14-22-12-10-21(6-2)11-13-23(22)15-17-24/h5,7-17,20-21H,6,19H2,1-4H3/q+1
InChIKeySMUKQVHVVVGXGU-UHFFFAOYSA-N
XLogP6.67
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium 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 N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium?
The IUPAC name of N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium (CID 123964141) is N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium.
What is the SMILES notation for N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium?
The canonical SMILES for N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium is CC=CC(C)C=CC#[N+]CC1(C)C=CC2=C(C=CC(CC)C=C2)C=C1.
What is the InChIKey of N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium?
The InChIKey is SMUKQVHVVVGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-5-8-20(3)9-7-18-25-19-24(4)16-14-22-12-10-21(6-2)11-13-23(22)15-17-24/h5,7-17,20-21H,6,19H2,1-4H3/q+1.
What are the key properties of N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium?
N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium has a molecular weight of 332.51 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-ethyl-3-methyl-8H-heptalen-3-yl)methyl]-4-methylhepta-2,5-dienenitrilium is sourced from PubChem (CID 123964141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).