2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide

C15H20BrN — CID 15551879

IUPAC2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide
SMILESC=CC[N+]1(CC=C)CCc2ccccc2C1.[Br-]
InChIInChI=1S/C15H20N.BrH/c1-3-10-16(11-4-2)12-9-14-7-5-6-8-15(14)13-16;/h3-8H,1-2,9-13H2;1H/q+1;/p-1
InChIKeyRWTAJDJMNNNFLC-UHFFFAOYSA-M
MW294.24 g/mol
LogP-0.06
Rot. Bonds4

About 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide

2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide (PubChem CID 15551879) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide
PubChem CID15551879
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide
SMILESC=CC[N+]1(CC=C)CCc2ccccc2C1.[Br-]
InChIInChI=1S/C15H20N.BrH/c1-3-10-16(11-4-2)12-9-14-7-5-6-8-15(14)13-16;/h3-8H,1-2,9-13H2;1H/q+1;/p-1
InChIKeyRWTAJDJMNNNFLC-UHFFFAOYSA-M
XLogP-0.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(prop-2-enyl)-1,3-dihydroisoindol-2-ium
CID 90869649
trimethyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]silane
CID 10067134
2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium
CID 59643904
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
2-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 71408967
2-ethenyl-1,2,3,4-tetrahydronaphthalene
CID 18314182
(2S)-2-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 129383765
(1R)-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 138977422
1,2,3,4-tetrahydronaphthalene
CID 174531863
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
2,3-dihydro-1H-indene;hypobromous acid
CID 174544280
1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide
CID 160668943

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide?
The IUPAC name of 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide (CID 15551879) is 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide.
What is the SMILES notation for 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide?
The canonical SMILES for 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide is C=CC[N+]1(CC=C)CCc2ccccc2C1.[Br-].
What is the InChIKey of 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide?
The InChIKey is RWTAJDJMNNNFLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N.BrH/c1-3-10-16(11-4-2)12-9-14-7-5-6-8-15(14)13-16;/h3-8H,1-2,9-13H2;1H/q+1;/p-1.
What are the key properties of 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide?
2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide has a molecular weight of 294.24 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)-3,4-dihydro-1H-isoquinolin-2-ium bromide is sourced from PubChem (CID 15551879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).