6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide

C19H21BrN2 — CID 68833057

IUPAC6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide
SMILESCC(=C1CC[n+]2ccccc21)c1ccc2c(c1)CCCN2.[Br-]
InChIInChI=1S/C19H20N2.BrH/c1-14(17-9-12-21-11-3-2-6-19(17)21)15-7-8-18-16(13-15)5-4-10-20-18;/h2-3,6-8,11,13H,4-5,9-10,12H2,1H3;1H
InChIKeySJQOYXJRMYWKEP-UHFFFAOYSA-N
MW357.29 g/mol
LogP0.67
Rot. Bonds1

About 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide

6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide (PubChem CID 68833057) has the molecular formula C19H21BrN2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide.

Molecular Properties

Compound Name6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide
PubChem CID68833057
Molecular FormulaC19H21BrN2
Molecular Weight357.29 g/mol
Exact Mass356.09
IUPAC Name6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide
SMILESCC(=C1CC[n+]2ccccc21)c1ccc2c(c1)CCCN2.[Br-]
InChIInChI=1S/C19H20N2.BrH/c1-14(17-9-12-21-11-3-2-6-19(17)21)15-7-8-18-16(13-15)5-4-10-20-18;/h2-3,6-8,11,13H,4-5,9-10,12H2,1H3;1H
InChIKeySJQOYXJRMYWKEP-UHFFFAOYSA-N
XLogP0.67
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide?
The IUPAC name of 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide (CID 68833057) is 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide.
What is the SMILES notation for 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide?
The canonical SMILES for 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide is CC(=C1CC[n+]2ccccc21)c1ccc2c(c1)CCCN2.[Br-].
What is the InChIKey of 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide?
The InChIKey is SJQOYXJRMYWKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.BrH/c1-14(17-9-12-21-11-3-2-6-19(17)21)15-7-8-18-16(13-15)5-4-10-20-18;/h2-3,6-8,11,13H,4-5,9-10,12H2,1H3;1H.
What are the key properties of 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide?
6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide has a molecular weight of 357.29 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dihydroindolizin-4-ium-1-ylidene)ethyl]-1,2,3,4-tetrahydroquinoline bromide is sourced from PubChem (CID 68833057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).