3-(3-oxoniumylidenepropylamino)propylideneoxidanium

C6H13NO2+2 — CID 59036946

IUPAC3-(3-oxoniumylidenepropylamino)propylideneoxidanium
SMILES[H]/[O+]=C/CCNCC/C=[O+]/[H]
InChIInChI=1S/C6H11NO2/c8-5-1-3-7-4-2-6-9/h5-7H,1-4H2/p+2
InChIKeyLONDZJRHKKWGII-UHFFFAOYSA-P
MW131.18 g/mol
LogP-0.29
Rot. Bonds6

About 3-(3-oxoniumylidenepropylamino)propylideneoxidanium

3-(3-oxoniumylidenepropylamino)propylideneoxidanium (PubChem CID 59036946) has the molecular formula C6H13NO2+2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-(3-oxoniumylidenepropylamino)propylideneoxidanium.

Molecular Properties

Compound Name3-(3-oxoniumylidenepropylamino)propylideneoxidanium
PubChem CID59036946
Molecular FormulaC6H13NO2+2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-(3-oxoniumylidenepropylamino)propylideneoxidanium
SMILES[H]/[O+]=C/CCNCC/C=[O+]/[H]
InChIInChI=1S/C6H11NO2/c8-5-1-3-7-4-2-6-9/h5-7H,1-4H2/p+2
InChIKeyLONDZJRHKKWGII-UHFFFAOYSA-P
XLogP-0.29
TPSA54.83 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxoniumylidenepropylamino)propylideneoxidanium?
The IUPAC name of 3-(3-oxoniumylidenepropylamino)propylideneoxidanium (CID 59036946) is 3-(3-oxoniumylidenepropylamino)propylideneoxidanium.
What is the SMILES notation for 3-(3-oxoniumylidenepropylamino)propylideneoxidanium?
The canonical SMILES for 3-(3-oxoniumylidenepropylamino)propylideneoxidanium is [H]/[O+]=C/CCNCC/C=[O+]/[H].
What is the InChIKey of 3-(3-oxoniumylidenepropylamino)propylideneoxidanium?
The InChIKey is LONDZJRHKKWGII-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H11NO2/c8-5-1-3-7-4-2-6-9/h5-7H,1-4H2/p+2.
What are the key properties of 3-(3-oxoniumylidenepropylamino)propylideneoxidanium?
3-(3-oxoniumylidenepropylamino)propylideneoxidanium has a molecular weight of 131.18 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxoniumylidenepropylamino)propylideneoxidanium is sourced from PubChem (CID 59036946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).