2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium

C16H18N+ — CID 53350135

IUPAC2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium
SMILESC[N+]1=Cc2ccc3ccccc3c2CC1(C)C
InChIInChI=1S/C16H18N/c1-16(2)10-15-13(11-17(16)3)9-8-12-6-4-5-7-14(12)15/h4-9,11H,10H2,1-3H3/q+1
InChIKeyLFPMWJJDVSETER-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.24
Rot. Bonds

About 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium

2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium (PubChem CID 53350135) has the molecular formula C16H18N+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium
PubChem CID53350135
Molecular FormulaC16H18N+
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium
SMILESC[N+]1=Cc2ccc3ccccc3c2CC1(C)C
InChIInChI=1S/C16H18N/c1-16(2)10-15-13(11-17(16)3)9-8-12-6-4-5-7-14(12)15/h4-9,11H,10H2,1-3H3/q+1
InChIKeyLFPMWJJDVSETER-UHFFFAOYSA-N
XLogP3.24
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.24
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

CID 172736584
CID 172736584
3,3-dimethyl-2,4-dihydro-1H-chrysene
CID 174587374
2,2-dimethyl-3,4-dihydro-1H-picene
CID 14298822
2-methyl-1H-cyclopenta[a]naphthalene;titanium(2+);dichloride
CID 175436495
(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium
CID 6923705
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinoline;hydrochloride
CID 17387207
9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342894
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium?
The IUPAC name of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium (CID 53350135) is 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium?
The canonical SMILES for 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium is C[N+]1=Cc2ccc3ccccc3c2CC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium?
The InChIKey is LFPMWJJDVSETER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N/c1-16(2)10-15-13(11-17(16)3)9-8-12-6-4-5-7-14(12)15/h4-9,11H,10H2,1-3H3/q+1.
What are the key properties of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium?
2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium has a molecular weight of 224.33 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 53350135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).