(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium

C16H19ClN+ — CID 6923705

IUPAC(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)[C@@H](CCl)[NH2+]1
InChIInChI=1S/C16H18ClN/c1-16(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15(10-17)18-16/h3-8,15,18H,9-10H2,1-2H3/p+1/t15-/m1/s1
InChIKeyBWCZXBBFZYYUIZ-OAHLLOKOSA-O
MW260.79 g/mol
LogP3.02
Rot. Bonds1

About (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium

(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium (PubChem CID 6923705) has the molecular formula C16H19ClN+ and a molecular weight of 260.79 g/mol. Its IUPAC name is (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium
PubChem CID6923705
Molecular FormulaC16H19ClN+
Molecular Weight260.79 g/mol
Exact Mass260.12
IUPAC Name(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)[C@@H](CCl)[NH2+]1
InChIInChI=1S/C16H18ClN/c1-16(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15(10-17)18-16/h3-8,15,18H,9-10H2,1-2H3/p+1/t15-/m1/s1
InChIKeyBWCZXBBFZYYUIZ-OAHLLOKOSA-O
XLogP3.02
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium?
The IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium (CID 6923705) is (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium.
What is the SMILES notation for (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium?
The canonical SMILES for (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium is CC1(C)Cc2c(ccc3ccccc23)[C@@H](CCl)[NH2+]1.
What is the InChIKey of (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium?
The InChIKey is BWCZXBBFZYYUIZ-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H18ClN/c1-16(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15(10-17)18-16/h3-8,15,18H,9-10H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium?
(4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium has a molecular weight of 260.79 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(chloromethyl)-2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 6923705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).