(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-octaen-16-yl) N,N-dimethylcarbamate chloride

C22H21ClN2O5 — CID 10741219

IUPAC(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-octaen-16-yl) N,N-dimethylcarbamate chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)N(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C22H21N2O5.ClH/c1-23(2)22(25)29-21-16-11-24-7-6-14-9-19-20(28-12-27-19)10-15(14)17(24)8-13(16)4-5-18(21)26-3;/h4-5,8-11H,6-7,12H2,1-3H3;1H/q+1;/p-1
InChIKeyACMCHMAHFWXGEV-UHFFFAOYSA-M
MW428.87 g/mol
LogP0.15
Rot. Bonds2

About (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-octaen-16-yl) N,N-dimethylcarbamate chloride

(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-octaen-16-yl) N,N-dimethylcarbamate chloride (PubChem CID 10741219) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is (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-octaen-16-yl) N,N-dimethylcarbamate chloride.

Molecular Properties

Compound Name(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-octaen-16-yl) N,N-dimethylcarbamate chloride
PubChem CID10741219
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name(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-octaen-16-yl) N,N-dimethylcarbamate chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)N(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C22H21N2O5.ClH/c1-23(2)22(25)29-21-16-11-24-7-6-14-9-19-20(28-12-27-19)10-15(14)17(24)8-13(16)4-5-18(21)26-3;/h4-5,8-11H,6-7,12H2,1-3H3;1H/q+1;/p-1
InChIKeyACMCHMAHFWXGEV-UHFFFAOYSA-M
XLogP0.15
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-octaen-16-yl) N,N-dimethylcarbamate
CID 10741220
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 90118391
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;hydrobromide
CID 146171767
(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-octaen-16-yl) 4-nitrobenzoate
CID 155553554
4-[(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-octaen-16-yl)oxymethyl]benzoate
CID 71496901
16-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-octaen-17-ol chloride
CID 5321913
methyl 4-[(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-octaen-16-yl)oxymethyl]benzoate bromide
CID 162650676
2-carboxyphenolate;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 54731523
16-butoxy-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 bromide
CID 71517542
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;(E)-3-phenylprop-2-enoate
CID 51037520
ethyl 2-[4-[4-[(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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride
CID 56959590
2-[(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-octaen-16-yl)oxy]-N-(2-phenylethyl)acetamide chloride
CID 70685191

Frequently Asked Questions

What is the IUPAC name of (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-octaen-16-yl) N,N-dimethylcarbamate chloride?
The IUPAC name of (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-octaen-16-yl) N,N-dimethylcarbamate chloride (CID 10741219) is (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-octaen-16-yl) N,N-dimethylcarbamate chloride.
What is the SMILES notation for (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-octaen-16-yl) N,N-dimethylcarbamate chloride?
The canonical SMILES for (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-octaen-16-yl) N,N-dimethylcarbamate chloride is COc1ccc2cc3[n+](cc2c1OC(=O)N(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of (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-octaen-16-yl) N,N-dimethylcarbamate chloride?
The InChIKey is ACMCHMAHFWXGEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2O5.ClH/c1-23(2)22(25)29-21-16-11-24-7-6-14-9-19-20(28-12-27-19)10-15(14)17(24)8-13(16)4-5-18(21)26-3;/h4-5,8-11H,6-7,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (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-octaen-16-yl) N,N-dimethylcarbamate chloride?
(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-octaen-16-yl) N,N-dimethylcarbamate chloride has a molecular weight of 428.87 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-octaen-16-yl) N,N-dimethylcarbamate chloride is sourced from PubChem (CID 10741219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).