4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide

C18H21BrN2O — CID 159035866

IUPAC4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide
SMILESCOc1cc(N(C)C)ccc1/C=C1\CC[n+]2ccccc21.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-19(2)16-8-7-15(18(13-16)21-3)12-14-9-11-20-10-5-4-6-17(14)20;/h4-8,10,12-13H,9,11H2,1-3H3;1H/q+1;/p-1
InChIKeyUDVKVJITYOFWNP-UHFFFAOYSA-M
MW361.28 g/mol
LogP-0.00
Rot. Bonds3

About 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide

4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide (PubChem CID 159035866) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide.

Molecular Properties

Compound Name4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide
PubChem CID159035866
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide
SMILESCOc1cc(N(C)C)ccc1/C=C1\CC[n+]2ccccc21.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-19(2)16-8-7-15(18(13-16)21-3)12-14-9-11-20-10-5-4-6-17(14)20;/h4-8,10,12-13H,9,11H2,1-3H3;1H/q+1;/p-1
InChIKeyUDVKVJITYOFWNP-UHFFFAOYSA-M
XLogP-0.00
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide?
The IUPAC name of 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide (CID 159035866) is 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide.
What is the SMILES notation for 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide?
The canonical SMILES for 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide is COc1cc(N(C)C)ccc1/C=C1\CC[n+]2ccccc21.[Br-].
What is the InChIKey of 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide?
The InChIKey is UDVKVJITYOFWNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O.BrH/c1-19(2)16-8-7-15(18(13-16)21-3)12-14-9-11-20-10-5-4-6-17(14)20;/h4-8,10,12-13H,9,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide?
4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide has a molecular weight of 361.28 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide is sourced from PubChem (CID 159035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).