2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium

C14H18N+ — CID 90869649

IUPAC2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium
SMILESC=CC[N+]1(CC=C)Cc2ccccc2C1
InChIInChI=1S/C14H18N/c1-3-9-15(10-4-2)11-13-7-5-6-8-14(13)12-15/h3-8H,1-2,9-12H2/q+1
InChIKeyWLZLAPKCESAQAT-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.89
Rot. Bonds4

About 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium

2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium (PubChem CID 90869649) has the molecular formula C14H18N+ and a molecular weight of 200.30 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium
PubChem CID90869649
Molecular FormulaC14H18N+
Molecular Weight200.30 g/mol
Exact Mass200.14
IUPAC Name2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium
SMILESC=CC[N+]1(CC=C)Cc2ccccc2C1
InChIInChI=1S/C14H18N/c1-3-9-15(10-4-2)11-13-7-5-6-8-14(13)12-15/h3-8H,1-2,9-12H2/q+1
InChIKeyWLZLAPKCESAQAT-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium (CID 90869649) is 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium is C=CC[N+]1(CC=C)Cc2ccccc2C1.
What is the InChIKey of 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium?
The InChIKey is WLZLAPKCESAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N/c1-3-9-15(10-4-2)11-13-7-5-6-8-14(13)12-15/h3-8H,1-2,9-12H2/q+1.
What are the key properties of 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium?
2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium has a molecular weight of 200.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 90869649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).