(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide

C19H16BrN — CID 159477662

IUPAC(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide
SMILESC(=C1\CC[n+]2ccccc21)\c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C19H16N.BrH/c1-2-6-17-13-15(8-9-16(17)5-1)14-18-10-12-20-11-4-3-7-19(18)20;/h1-9,11,13-14H,10,12H2;1H/q+1;/p-1/b18-14+;
InChIKeyWWSMKVJJLHRGFU-LSJACRKWSA-M
MW338.25 g/mol
LogP1.08
Rot. Bonds1

About (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide

(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide (PubChem CID 159477662) has the molecular formula C19H16BrN and a molecular weight of 338.25 g/mol. Its IUPAC name is (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide.

Molecular Properties

Compound Name(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide
PubChem CID159477662
Molecular FormulaC19H16BrN
Molecular Weight338.25 g/mol
Exact Mass337.05
IUPAC Name(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide
SMILESC(=C1\CC[n+]2ccccc21)\c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C19H16N.BrH/c1-2-6-17-13-15(8-9-16(17)5-1)14-18-10-12-20-11-4-3-7-19(18)20;/h1-9,11,13-14H,10,12H2;1H/q+1;/p-1/b18-14+;
InChIKeyWWSMKVJJLHRGFU-LSJACRKWSA-M
XLogP1.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one
CID 4607317
6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
CID 123227697
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]naphthalene
CID 54058053
2-[(E)-(2-naphthalen-2-ylcyclopropylidene)methyl]naphthalene
CID 10614622
N-methylmethanamine;naphthalene-2-carbaldehyde
CID 174771308
2-[(Z)-2-anthracen-2-ylethenyl]anthracene
CID 101144533
2-(1,2-dinaphthalen-2-ylethenyl)naphthalene
CID 171662067
2-naphthalen-2-ylethenol
CID 67195423
methyl (4Z)-4-(naphthalen-2-ylmethylidene)-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66874077
methyl 4-(naphthalen-2-ylmethylidene)-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66874079

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide?
The IUPAC name of (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide (CID 159477662) is (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide.
What is the SMILES notation for (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide?
The canonical SMILES for (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide is C(=C1\CC[n+]2ccccc21)\c1ccc2ccccc2c1.[Br-].
What is the InChIKey of (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide?
The InChIKey is WWSMKVJJLHRGFU-LSJACRKWSA-M. The full InChI is InChI=1S/C19H16N.BrH/c1-2-6-17-13-15(8-9-16(17)5-1)14-18-10-12-20-11-4-3-7-19(18)20;/h1-9,11,13-14H,10,12H2;1H/q+1;/p-1/b18-14+;.
What are the key properties of (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide?
(1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide has a molecular weight of 338.25 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(naphthalen-2-ylmethylidene)-2,3-dihydroindolizin-4-ium bromide is sourced from PubChem (CID 159477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).