N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine

C19H15NO4S — CID 141336447

IUPACN-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine
SMILESCN(Cc1ccc2ccc3cccc4ccc1c2c34)C1OS(=O)(=O)O1
InChIInChI=1S/C19H15NO4S/c1-20(19-23-25(21,22)24-19)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10,19H,11H2,1H3
InChIKeyRTSNGEUXZDCLDQ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.59
Rot. Bonds3

About N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine

N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine (PubChem CID 141336447) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine.

Molecular Properties

Compound NameN-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine
PubChem CID141336447
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC NameN-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine
SMILESCN(Cc1ccc2ccc3cccc4ccc1c2c34)C1OS(=O)(=O)O1
InChIInChI=1S/C19H15NO4S/c1-20(19-23-25(21,22)24-19)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10,19H,11H2,1H3
InChIKeyRTSNGEUXZDCLDQ-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
ethane;1-(methoxymethyl)pyrene
CID 160555515
pyren-1-ylmethyl propanoate
CID 101198857
1-(2-isocyanatoethyl)pyrene
CID 87562811
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
1-(3-isocyanatopropyl)pyrene
CID 10850703

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine?
The IUPAC name of N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine (CID 141336447) is N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine.
What is the SMILES notation for N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine?
The canonical SMILES for N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine is CN(Cc1ccc2ccc3cccc4ccc1c2c34)C1OS(=O)(=O)O1.
What is the InChIKey of N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine?
The InChIKey is RTSNGEUXZDCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-20(19-23-25(21,22)24-19)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10,19H,11H2,1H3.
What are the key properties of N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine?
N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine has a molecular weight of 353.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine is sourced from PubChem (CID 141336447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).