N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide

C21H28INO2S — CID 173125042

IUPACN,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
SMILESCC(C)OCc1ccc2sc3ccccc3c(=O)c2c1.CCN(C)C.I
InChIInChI=1S/C17H16O2S.C4H11N.HI/c1-11(2)19-10-12-7-8-16-14(9-12)17(18)13-5-3-4-6-15(13)20-16;1-4-5(2)3;/h3-9,11H,10H2,1-2H3;4H2,1-3H3;1H
InChIKeyVTIDMAXEZQJJKV-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.53
Rot. Bonds4

About N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide

N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide (PubChem CID 173125042) has the molecular formula C21H28INO2S and a molecular weight of 485.43 g/mol. Its IUPAC name is N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide.

Molecular Properties

Compound NameN,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
PubChem CID173125042
Molecular FormulaC21H28INO2S
Molecular Weight485.43 g/mol
Exact Mass485.09
IUPAC NameN,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
SMILESCC(C)OCc1ccc2sc3ccccc3c(=O)c2c1.CCN(C)C.I
InChIInChI=1S/C17H16O2S.C4H11N.HI/c1-11(2)19-10-12-7-8-16-14(9-12)17(18)13-5-3-4-6-15(13)20-16;1-4-5(2)3;/h3-9,11H,10H2,1-2H3;4H2,1-3H3;1H
InChIKeyVTIDMAXEZQJJKV-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
CID 145465911
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
2-ethoxythioxanthen-9-one
CID 14150410
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
CID 25019374
bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913335
3-butylthioxanthen-9-one
CID 122699511

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide?
The IUPAC name of N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide (CID 173125042) is N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide.
What is the SMILES notation for N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide?
The canonical SMILES for N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide is CC(C)OCc1ccc2sc3ccccc3c(=O)c2c1.CCN(C)C.I.
What is the InChIKey of N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide?
The InChIKey is VTIDMAXEZQJJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S.C4H11N.HI/c1-11(2)19-10-12-7-8-16-14(9-12)17(18)13-5-3-4-6-15(13)20-16;1-4-5(2)3;/h3-9,11H,10H2,1-2H3;4H2,1-3H3;1H.
What are the key properties of N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide?
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide has a molecular weight of 485.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide is sourced from PubChem (CID 173125042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).