[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide

C14H11BrN2O2 — CID 21144753

IUPAC[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
SMILESNc1c2cc3c(cc2c[n+]2ccccc12)OCO3.[Br-]
InChIInChI=1S/C14H11N2O2.BrH/c15-14-10-6-13-12(17-8-18-13)5-9(10)7-16-4-2-1-3-11(14)16;/h1-7H,8,15H2;1H/q+1;/p-1
InChIKeyULNXJQYDZIKOFA-UHFFFAOYSA-M
MW319.16 g/mol
LogP-1.11
Rot. Bonds

About [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide

[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide (PubChem CID 21144753) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide.

Molecular Properties

Compound Name[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
PubChem CID21144753
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
SMILESNc1c2cc3c(cc2c[n+]2ccccc12)OCO3.[Br-]
InChIInChI=1S/C14H11N2O2.BrH/c15-14-10-6-13-12(17-8-18-13)5-9(10)7-16-4-2-1-3-11(14)16;/h1-7H,8,15H2;1H/q+1;/p-1
InChIKeyULNXJQYDZIKOFA-UHFFFAOYSA-M
XLogP-1.11
TPSA48.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide?
The IUPAC name of [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide (CID 21144753) is [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide.
What is the SMILES notation for [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide?
The canonical SMILES for [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide is Nc1c2cc3c(cc2c[n+]2ccccc12)OCO3.[Br-].
What is the InChIKey of [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide?
The InChIKey is ULNXJQYDZIKOFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N2O2.BrH/c15-14-10-6-13-12(17-8-18-13)5-9(10)7-16-4-2-1-3-11(14)16;/h1-7H,8,15H2;1H/q+1;/p-1.
What are the key properties of [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide?
[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide has a molecular weight of 319.16 g/mol, XLogP of -1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide is sourced from PubChem (CID 21144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).