methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate

C23H22NO6+ — CID 10206519

IUPACmethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
SMILESCOC(=O)Cc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C23H22NO6/c1-26-18-5-4-14-16(10-21(25)27-2)22-15-9-20-19(29-12-30-20)8-13(15)6-7-24(22)11-17(14)23(18)28-3/h4-5,8-9,11H,6-7,10,12H2,1-3H3/q+1
InChIKeyUELNGKZXVCPFFO-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate

methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate (PubChem CID 10206519) has the molecular formula C23H22NO6+ and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
PubChem CID10206519
Molecular FormulaC23H22NO6+
Molecular Weight408.43 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
SMILESCOC(=O)Cc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C23H22NO6/c1-26-18-5-4-14-16(10-21(25)27-2)22-15-9-20-19(29-12-30-20)8-13(15)6-7-24(22)11-17(14)23(18)28-3/h4-5,8-9,11H,6-7,10,12H2,1-3H3/q+1
InChIKeyUELNGKZXVCPFFO-UHFFFAOYSA-N
XLogP2.81
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate with MolForge

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Related Compounds

16-ethoxy-21-ethyl-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10429737
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
propan-2-yl 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methyl]benzoate
CID 71612318
ethyl 4-[2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)ethyl]benzoate
CID 50898818
16,17-dimethoxy-21-(pyridin-2-ylmethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 122506803
(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-phenylmethanone
CID 3542629
2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride
CID 10297353
(17-methoxy-21-nonyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) octanoate chloride
CID 71529289
21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene iodide
CID 50899510
21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 50899609
4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methoxymethyl]-N,N-dimethylaniline
CID 50899796
[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate
CID 52940709

Frequently Asked Questions

What is the IUPAC name of methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate?
The IUPAC name of methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate (CID 10206519) is methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate.
What is the SMILES notation for methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate?
The canonical SMILES for methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate is COC(=O)Cc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.
What is the InChIKey of methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate?
The InChIKey is UELNGKZXVCPFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO6/c1-26-18-5-4-14-16(10-21(25)27-2)22-15-9-20-19(29-12-30-20)8-13(15)6-7-24(22)11-17(14)23(18)28-3/h4-5,8-9,11H,6-7,10,12H2,1-3H3/q+1.
What are the key properties of methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate?
methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate has a molecular weight of 408.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate is sourced from PubChem (CID 10206519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).