(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium

C22H31ClN2O3+2 — CID 9255982

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CC3([NH+]4CCOCC4)CCCCC3)c2cc1Cl
InChIInChI=1S/C22H29ClN2O3/c1-16-11-20-18(13-19(16)23)17(12-21(26)28-20)14-24-15-22(5-3-2-4-6-22)25-7-9-27-10-8-25/h11-13,24H,2-10,14-15H2,1H3/p+2
InChIKeyXRVCUEYBUHVSPR-UHFFFAOYSA-P
MW406.95 g/mol
LogP1.44
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium (PubChem CID 9255982) has the molecular formula C22H31ClN2O3+2 and a molecular weight of 406.95 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium
PubChem CID9255982
Molecular FormulaC22H31ClN2O3+2
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CC3([NH+]4CCOCC4)CCCCC3)c2cc1Cl
InChIInChI=1S/C22H29ClN2O3/c1-16-11-20-18(13-19(16)23)17(12-21(26)28-20)14-24-15-22(5-3-2-4-6-22)25-7-9-27-10-8-25/h11-13,24H,2-10,14-15H2,1H3/p+2
InChIKeyXRVCUEYBUHVSPR-UHFFFAOYSA-P
XLogP1.44
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 7416827
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
(5R,6R)-3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265180
6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium (CID 9255982) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]CC3([NH+]4CCOCC4)CCCCC3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium?
The InChIKey is XRVCUEYBUHVSPR-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29ClN2O3/c1-16-11-20-18(13-19(16)23)17(12-21(26)28-20)14-24-15-22(5-3-2-4-6-22)25-7-9-27-10-8-25/h11-13,24H,2-10,14-15H2,1H3/p+2.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium has a molecular weight of 406.95 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium is sourced from PubChem (CID 9255982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).