(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium

C22H22NO4+ — CID 8841537

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
SMILESCc1ccc2c(C[NH+](Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3/p+1
InChIKeyQVCZSCWPHXXLCV-UHFFFAOYSA-O
MW364.42 g/mol
LogP3.38
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium (PubChem CID 8841537) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
PubChem CID8841537
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
SMILESCc1ccc2c(C[NH+](Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3/p+1
InChIKeyQVCZSCWPHXXLCV-UHFFFAOYSA-O
XLogP3.38
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 8841538
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 9347174
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6311678
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692628
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260409

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium (CID 8841537) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium is Cc1ccc2c(C[NH+](Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium?
The InChIKey is QVCZSCWPHXXLCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium has a molecular weight of 364.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium is sourced from PubChem (CID 8841537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).