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

C22H26NO2+ — CID 7590079

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C22H25NO2/c1-15(2)19-13-20-18(12-22(24)25-21(20)11-16(19)3)14-23-10-9-17-7-5-4-6-8-17/h4-8,11-13,15,23H,9-10,14H2,1-3H3/p+1
InChIKeyIHFBIAVBDFENJZ-UHFFFAOYSA-O
MW336.46 g/mol
LogP3.53
Rot. Bonds6

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium (PubChem CID 7590079) has the molecular formula C22H26NO2+ and a molecular weight of 336.46 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
PubChem CID7590079
Molecular FormulaC22H26NO2+
Molecular Weight336.46 g/mol
Exact Mass336.20
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C22H25NO2/c1-15(2)19-13-20-18(12-22(24)25-21(20)11-16(19)3)14-23-10-9-17-7-5-4-6-8-17/h4-8,11-13,15,23H,9-10,14H2,1-3H3/p+1
InChIKeyIHFBIAVBDFENJZ-UHFFFAOYSA-O
XLogP3.53
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
5-benzyl-3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 4301529
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
CID 7590165
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium (CID 7590079) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium is Cc1cc2oc(=O)cc(C[NH2+]CCc3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium?
The InChIKey is IHFBIAVBDFENJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25NO2/c1-15(2)19-13-20-18(12-22(24)25-21(20)11-16(19)3)14-23-10-9-17-7-5-4-6-8-17/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-phenylethyl)azanium?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium has a molecular weight of 336.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 7590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).