chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one

C21H19ClNO2+ — CID 142428100

IUPACchloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
SMILESCCl.O=C1C(C[n+]2ccc(CO)cc2)=Cc2cccc3cccc1c23
InChIInChI=1S/C20H16NO2.CH3Cl/c22-13-14-7-9-21(10-8-14)12-17-11-16-5-1-3-15-4-2-6-18(19(15)16)20(17)23;1-2/h1-11,22H,12-13H2;1H3/q+1;
InChIKeyASGGXYLBNBAIBN-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.75
Rot. Bonds3

About chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one

chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one (PubChem CID 142428100) has the molecular formula C21H19ClNO2+ and a molecular weight of 352.84 g/mol. Its IUPAC name is chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one.

Molecular Properties

Compound Namechloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
PubChem CID142428100
Molecular FormulaC21H19ClNO2+
Molecular Weight352.84 g/mol
Exact Mass352.11
IUPAC Namechloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
SMILESCCl.O=C1C(C[n+]2ccc(CO)cc2)=Cc2cccc3cccc1c23
InChIInChI=1S/C20H16NO2.CH3Cl/c22-13-14-7-9-21(10-8-14)12-17-11-16-5-1-3-15-4-2-6-18(19(15)16)20(17)23;1-2/h1-11,22H,12-13H2;1H3/q+1;
InChIKeyASGGXYLBNBAIBN-UHFFFAOYSA-N
XLogP3.75
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione
CID 174915839
2-aminophenalen-1-one
CID 13013288
2-methylphenalen-1-one
CID 15695099
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
CID 142428073
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
CID 140633643
N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide
CID 70047438
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
CID 142428092
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one?
The IUPAC name of chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one (CID 142428100) is chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one.
What is the SMILES notation for chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one?
The canonical SMILES for chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one is CCl.O=C1C(C[n+]2ccc(CO)cc2)=Cc2cccc3cccc1c23.
What is the InChIKey of chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one?
The InChIKey is ASGGXYLBNBAIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.CH3Cl/c22-13-14-7-9-21(10-8-14)12-17-11-16-5-1-3-15-4-2-6-18(19(15)16)20(17)23;1-2/h1-11,22H,12-13H2;1H3/q+1;.
What are the key properties of chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one?
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one has a molecular weight of 352.84 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one is sourced from PubChem (CID 142428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).