2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium

C17H24N+ — CID 166785131

IUPAC2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium
SMILESC=C(C[N+](/C=C\C)=C/CC)C1=CC=CCC(C)=C1
InChIInChI=1S/C17H24N/c1-5-11-18(12-6-2)14-16(4)17-10-8-7-9-15(3)13-17/h5,7-8,10-13H,4,6,9,14H2,1-3H3/q+1/b11-5-,18-12+
InChIKeyJBQZSJSPFLPUAW-NNFVWJBBSA-N
MW242.39 g/mol
LogP4.40
Rot. Bonds5

About 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium

2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium (PubChem CID 166785131) has the molecular formula C17H24N+ and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium.

Molecular Properties

Compound Name2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium
PubChem CID166785131
Molecular FormulaC17H24N+
Molecular Weight242.39 g/mol
Exact Mass242.19
IUPAC Name2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium
SMILESC=C(C[N+](/C=C\C)=C/CC)C1=CC=CCC(C)=C1
InChIInChI=1S/C17H24N/c1-5-11-18(12-6-2)14-16(4)17-10-8-7-9-15(3)13-17/h5,7-8,10-13H,4,6,9,14H2,1-3H3/q+1/b11-5-,18-12+
InChIKeyJBQZSJSPFLPUAW-NNFVWJBBSA-N
XLogP4.40
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium?
The IUPAC name of 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium (CID 166785131) is 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium.
What is the SMILES notation for 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium?
The canonical SMILES for 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium is C=C(C[N+](/C=C\C)=C/CC)C1=CC=CCC(C)=C1.
What is the InChIKey of 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium?
The InChIKey is JBQZSJSPFLPUAW-NNFVWJBBSA-N. The full InChI is InChI=1S/C17H24N/c1-5-11-18(12-6-2)14-16(4)17-10-8-7-9-15(3)13-17/h5,7-8,10-13H,4,6,9,14H2,1-3H3/q+1/b11-5-,18-12+.
What are the key properties of 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium?
2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium has a molecular weight of 242.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enyl-[(Z)-prop-1-enyl]-propylideneazanium is sourced from PubChem (CID 166785131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).