3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide

C20H16BrNO5 — CID 21417451

IUPAC3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
SMILESCOc1ccc2cc3c4c(OC)c5c(cc4cc[n+]3cc2c1O)OCO5.[Br-]
InChIInChI=1S/C20H15NO5.BrH/c1-23-15-4-3-11-7-14-17-12(5-6-21(14)9-13(11)18(15)22)8-16-19(20(17)24-2)26-10-25-16;/h3-9H,10H2,1-2H3;1H
InChIKeyZMFJSSAIYQVBJD-UHFFFAOYSA-N
MW430.25 g/mol
LogP0.19
Rot. Bonds2

About 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide

3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide (PubChem CID 21417451) has the molecular formula C20H16BrNO5 and a molecular weight of 430.25 g/mol. Its IUPAC name is 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide.

Molecular Properties

Compound Name3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
PubChem CID21417451
Molecular FormulaC20H16BrNO5
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Name3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
SMILESCOc1ccc2cc3c4c(OC)c5c(cc4cc[n+]3cc2c1O)OCO5.[Br-]
InChIInChI=1S/C20H15NO5.BrH/c1-23-15-4-3-11-7-14-17-12(5-6-21(14)9-13(11)18(15)22)8-16-19(20(17)24-2)26-10-25-16;/h3-9H,10H2,1-2H3;1H
InChIKeyZMFJSSAIYQVBJD-UHFFFAOYSA-N
XLogP0.19
TPSA61.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide with MolForge

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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),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
CID 21417676
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
CID 88823218
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 27151
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
CID 66720564
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417585
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
3,16,17-trimethoxy-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 chloride
CID 3082297

Frequently Asked Questions

What is the IUPAC name of 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The IUPAC name of 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide (CID 21417451) is 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide.
What is the SMILES notation for 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The canonical SMILES for 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide is COc1ccc2cc3c4c(OC)c5c(cc4cc[n+]3cc2c1O)OCO5.[Br-].
What is the InChIKey of 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The InChIKey is ZMFJSSAIYQVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5.BrH/c1-23-15-4-3-11-7-14-17-12(5-6-21(14)9-13(11)18(15)22)8-16-19(20(17)24-2)26-10-25-16;/h3-9H,10H2,1-2H3;1H.
What are the key properties of 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide has a molecular weight of 430.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide is sourced from PubChem (CID 21417451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).