(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium

C22H26NO3+ — CID 9256141

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCOc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C22H25NO3/c1-15(2)19-13-20-17(12-22(24)26-21(20)11-16(19)3)14-23-9-10-25-18-7-5-4-6-8-18/h4-8,11-13,15,23H,9-10,14H2,1-3H3/p+1
InChIKeyOLFZXYUHTCPPGN-UHFFFAOYSA-O
MW352.45 g/mol
LogP3.37
Rot. Bonds7

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium (PubChem CID 9256141) has the molecular formula C22H26NO3+ and a molecular weight of 352.45 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
PubChem CID9256141
Molecular FormulaC22H26NO3+
Molecular Weight352.45 g/mol
Exact Mass352.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCOc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C22H25NO3/c1-15(2)19-13-20-17(12-22(24)26-21(20)11-16(19)3)14-23-9-10-25-18-7-5-4-6-8-18/h4-8,11-13,15,23H,9-10,14H2,1-3H3/p+1
InChIKeyOLFZXYUHTCPPGN-UHFFFAOYSA-O
XLogP3.37
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3909133
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium (CID 9256141) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium is Cc1cc2oc(=O)cc(C[NH2+]CCOc3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium?
The InChIKey is OLFZXYUHTCPPGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25NO3/c1-15(2)19-13-20-17(12-22(24)26-21(20)11-16(19)3)14-23-9-10-25-18-7-5-4-6-8-18/h4-8,11-13,15,23H,9-10,14H2,1-3H3/p+1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium has a molecular weight of 352.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 9256141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).