[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium

C22H28N2O2+2 — CID 9256720

IUPAC[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCc1ccc2c(C[NH2+]C[C@H](c3ccccc3)[NH+](C)C)cc(=O)oc2c1C
InChIInChI=1S/C22H26N2O2/c1-15-10-11-19-18(12-21(25)26-22(19)16(15)2)13-23-14-20(24(3)4)17-8-6-5-7-9-17/h5-12,20,23H,13-14H2,1-4H3/p+2/t20-/m1/s1
InChIKeyYSRGRXZCPRIVCC-HXUWFJFHSA-P
MW352.48 g/mol
LogP1.36
Rot. Bonds6

About [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium

[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium (PubChem CID 9256720) has the molecular formula C22H28N2O2+2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
PubChem CID9256720
Molecular FormulaC22H28N2O2+2
Molecular Weight352.48 g/mol
Exact Mass352.21
IUPAC Name[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCc1ccc2c(C[NH2+]C[C@H](c3ccccc3)[NH+](C)C)cc(=O)oc2c1C
InChIInChI=1S/C22H26N2O2/c1-15-10-11-19-18(12-21(25)26-22(19)16(15)2)13-23-14-20(24(3)4)17-8-6-5-7-9-17/h5-12,20,23H,13-14H2,1-4H3/p+2/t20-/m1/s1
InChIKeyYSRGRXZCPRIVCC-HXUWFJFHSA-P
XLogP1.36
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium (CID 9256720) is [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium is Cc1ccc2c(C[NH2+]C[C@H](c3ccccc3)[NH+](C)C)cc(=O)oc2c1C.
What is the InChIKey of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The InChIKey is YSRGRXZCPRIVCC-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H26N2O2/c1-15-10-11-19-18(12-21(25)26-22(19)16(15)2)13-23-14-20(24(3)4)17-8-6-5-7-9-17/h5-12,20,23H,13-14H2,1-4H3/p+2/t20-/m1/s1.
What are the key properties of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium has a molecular weight of 352.48 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 9256720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).