(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium

C18H24NO4+ — CID 9265667

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
SMILESCCc1cc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C18H23NO4/c1-2-11-7-15-12(8-18(22)23-17(15)9-16(11)21)10-19-13-3-5-14(20)6-4-13/h7-9,13-14,19-21H,2-6,10H2,1H3/p+1
InChIKeyXTRTWHCKEIVQJE-UHFFFAOYSA-O
MW318.39 g/mol
LogP1.43
Rot. Bonds4

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium (PubChem CID 9265667) has the molecular formula C18H24NO4+ and a molecular weight of 318.39 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
PubChem CID9265667
Molecular FormulaC18H24NO4+
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
SMILESCCc1cc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C18H23NO4/c1-2-11-7-15-12(8-18(22)23-17(15)9-16(11)21)10-19-13-3-5-14(20)6-4-13/h7-9,13-14,19-21H,2-6,10H2,1H3/p+1
InChIKeyXTRTWHCKEIVQJE-UHFFFAOYSA-O
XLogP1.43
TPSA87.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.43
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

(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 55590902
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8767492
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium (CID 9265667) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium is CCc1cc2c(C[NH2+]C3CCC(O)CC3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium?
The InChIKey is XTRTWHCKEIVQJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23NO4/c1-2-11-7-15-12(8-18(22)23-17(15)9-16(11)21)10-19-13-3-5-14(20)6-4-13/h7-9,13-14,19-21H,2-6,10H2,1H3/p+1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium has a molecular weight of 318.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium is sourced from PubChem (CID 9265667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).