11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium

C24H28N+ — CID 58761341

IUPAC11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCCCCCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C2
InChIInChI=1S/C24H28N/c1-2-3-4-5-6-7-10-19-13-14-21-18-25-16-15-20-11-8-9-12-22(20)24(25)23(21)17-19/h8-9,11-17H,2-7,10,18H2,1H3/q+1
InChIKeyWYECTYOOESLEFO-UHFFFAOYSA-N
MW330.50 g/mol
LogP6.06
Rot. Bonds7

About 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium

11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 58761341) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
PubChem CID58761341
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCCCCCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C2
InChIInChI=1S/C24H28N/c1-2-3-4-5-6-7-10-19-13-14-21-18-25-16-15-20-11-8-9-12-22(20)24(25)23(21)17-19/h8-9,11-17H,2-7,10,18H2,1H3/q+1
InChIKeyWYECTYOOESLEFO-UHFFFAOYSA-N
XLogP6.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 58986761
CID 58986761
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2-decyl-9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The IUPAC name of 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium (CID 58761341) is 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium is CCCCCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C2.
What is the InChIKey of 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The InChIKey is WYECTYOOESLEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-2-3-4-5-6-7-10-19-13-14-21-18-25-16-15-20-11-8-9-12-22(20)24(25)23(21)17-19/h8-9,11-17H,2-7,10,18H2,1H3/q+1.
What are the key properties of 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 330.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 58761341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).