[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium

C20H32N3+ — CID 2305439

IUPAC[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium
SMILESCCCN(CCC)C1=NC(=[N+](CCC)CCC)c2ccccc21
InChIInChI=1S/C20H32N3/c1-5-13-22(14-6-2)19-17-11-9-10-12-18(17)20(21-19)23(15-7-3)16-8-4/h9-12H,5-8,13-16H2,1-4H3/q+1
InChIKeyIOUWQAFRPYYHRO-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.15
Rot. Bonds8

About [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium

[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium (PubChem CID 2305439) has the molecular formula C20H32N3+ and a molecular weight of 314.50 g/mol. Its IUPAC name is [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium.

Molecular Properties

Compound Name[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium
PubChem CID2305439
Molecular FormulaC20H32N3+
Molecular Weight314.50 g/mol
Exact Mass314.26
IUPAC Name[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium
SMILESCCCN(CCC)C1=NC(=[N+](CCC)CCC)c2ccccc21
InChIInChI=1S/C20H32N3/c1-5-13-22(14-6-2)19-17-11-9-10-12-18(17)20(21-19)23(15-7-3)16-8-4/h9-12H,5-8,13-16H2,1-4H3/q+1
InChIKeyIOUWQAFRPYYHRO-UHFFFAOYSA-N
XLogP4.15
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium?
The IUPAC name of [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium (CID 2305439) is [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium.
What is the SMILES notation for [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium?
The canonical SMILES for [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium is CCCN(CCC)C1=NC(=[N+](CCC)CCC)c2ccccc21.
What is the InChIKey of [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium?
The InChIKey is IOUWQAFRPYYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3/c1-5-13-22(14-6-2)19-17-11-9-10-12-18(17)20(21-19)23(15-7-3)16-8-4/h9-12H,5-8,13-16H2,1-4H3/q+1.
What are the key properties of [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium?
[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium has a molecular weight of 314.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium is sourced from PubChem (CID 2305439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).