(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

C17H22NO4+ — CID 9265670

IUPAC(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc12
InChIInChI=1S/C17H21NO4/c1-10-15(20)7-6-14-11(8-16(21)22-17(10)14)9-18-12-2-4-13(19)5-3-12/h6-8,12-13,18-20H,2-5,9H2,1H3/p+1
InChIKeyCAFSUFKFLYWITI-UHFFFAOYSA-O
MW304.37 g/mol
LogP1.17
Rot. Bonds3

About (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9265670) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID9265670
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Name(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc12
InChIInChI=1S/C17H21NO4/c1-10-15(20)7-6-14-11(8-16(21)22-17(10)14)9-18-12-2-4-13(19)5-3-12/h6-8,12-13,18-20H,2-5,9H2,1H3/p+1
InChIKeyCAFSUFKFLYWITI-UHFFFAOYSA-O
XLogP1.17
TPSA87.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 6067540
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539

Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (CID 9265670) is (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is Cc1c(O)ccc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc12.
What is the InChIKey of (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is CAFSUFKFLYWITI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO4/c1-10-15(20)7-6-14-11(8-16(21)22-17(10)14)9-18-12-2-4-13(19)5-3-12/h6-8,12-13,18-20H,2-5,9H2,1H3/p+1.
What are the key properties of (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 304.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9265670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).