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

C16H18IN — CID 53350134

IUPAC2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide
SMILESC[N+]1=Cc2ccc3ccccc3c2CC1(C)C.[I-]
InChIInChI=1S/C16H18N.HI/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;1H/q+1;/p-1
InChIKeyZYZHLOOFJMQRNO-UHFFFAOYSA-M
MW351.23 g/mol
LogP0.24
Rot. Bonds

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

2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide (PubChem CID 53350134) has the molecular formula C16H18IN and a molecular weight of 351.23 g/mol. Its IUPAC name is 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide.

Molecular Properties

Compound Name2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide
PubChem CID53350134
Molecular FormulaC16H18IN
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide
SMILESC[N+]1=Cc2ccc3ccccc3c2CC1(C)C.[I-]
InChIInChI=1S/C16H18N.HI/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;1H/q+1;/p-1
InChIKeyZYZHLOOFJMQRNO-UHFFFAOYSA-M
XLogP0.24
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

n,n-Dimethyl-1-(1-(naphthalen-2-yl)cyclohexyl)ethanamine
CID 20111627
N,N-dimethyl(1-(naphthalen-2-yl)-cyclohexyl)methanamine
CID 53321083
N,N-dimethyl-3-(naphthalen-2-yl)butan-1-amine
CID 44422344
1-methyl-4-naphthalen-2-yl-3,6-dihydro-2H-pyridine
CID 14956341
1,4-Butanediamine, 2-sec-butyl-N1-(2-(2-(dimethylamino)ethyl)-3-methyl-2-(2-naphthyl)pentylidene)-N4,N4-dimethyl-2-(2-naphthyl)-
CID 99085
N,N-dimethyl-1-(1-naphthalen-2-ylcyclohexyl)ethanamine;hydrochloride
CID 53318503
Benz[h]isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 10561172
2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium
CID 10775573
2-[[10-[2-(dimethylamino)ethyliminomethyl]anthracen-9-yl]methylideneamino]-N,N-dimethylethanamine
CID 44275758
N,N-dimethyl-1-(1-naphthalen-2-ylcyclohex-3-en-1-yl)methanamine
CID 68674940
Benzo(6,7)cyclohept(1,2,3-de)isoquinolinium, 1,7,8,12b-tetrahydro-2-methyl-, chloride
CID 205873
gamma,gamma'-Nitrilodimethylenebis(N,N-dimethyl-gamma-isopropyl-2-naphthalenepropylamine)
CID 3056629

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The IUPAC name of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide (CID 53350134) is 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide.
What is the SMILES notation for 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The canonical SMILES for 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide is C[N+]1=Cc2ccc3ccccc3c2CC1(C)C.[I-].
What is the InChIKey of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The InChIKey is ZYZHLOOFJMQRNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N.HI/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;1H/q+1;/p-1.
What are the key properties of 2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide?
2,2,3-trimethyl-1H-benzo[f]isoquinolin-3-ium iodide has a molecular weight of 351.23 g/mol, XLogP of 0.24, 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 iodide is sourced from PubChem (CID 53350134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).