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-14-yl)acetic acid

C22H20NO6+ — CID 3449604

IUPAC2-(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-14-yl)acetic acid
SMILESCOc1ccc2cc3[n+](c(CC(=O)O)c2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C22H19NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1
InChIKeyHBVQHBXRZAANIC-UHFFFAOYSA-O
MW394.40 g/mol
LogP2.72
Rot. Bonds4

About 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-14-yl)acetic acid

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-14-yl)acetic acid (PubChem CID 3449604) has the molecular formula C22H20NO6+ and a molecular weight of 394.40 g/mol. Its IUPAC name is 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-14-yl)acetic acid.

Molecular Properties

Compound Name2-(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-14-yl)acetic acid
PubChem CID3449604
Molecular FormulaC22H20NO6+
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name2-(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-14-yl)acetic acid
SMILESCOc1ccc2cc3[n+](c(CC(=O)O)c2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C22H19NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1
InChIKeyHBVQHBXRZAANIC-UHFFFAOYSA-O
XLogP2.72
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-14-yl)acetic acid with MolForge

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Related Compounds

14-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
CID 10597089
16,17-dimethoxy-14-propyl-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 10693093
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
14-chloro-16-methoxy-17-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-octaene
CID 90084380
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) N,N-dimethylcarbamate
CID 10741220
(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
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-12-yl)acetic acid chloride
CID 56947377
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
2-[3-[6-[(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]hexoxy]phenyl]acetic acid
CID 56959300
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
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

Frequently Asked Questions

What is the IUPAC name of 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-14-yl)acetic acid?
The IUPAC name of 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-14-yl)acetic acid (CID 3449604) is 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-14-yl)acetic acid.
What is the SMILES notation for 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-14-yl)acetic acid?
The canonical SMILES for 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-14-yl)acetic acid is COc1ccc2cc3[n+](c(CC(=O)O)c2c1OC)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 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-14-yl)acetic acid?
The InChIKey is HBVQHBXRZAANIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1.
What are the key properties of 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-14-yl)acetic acid?
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-14-yl)acetic acid has a molecular weight of 394.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-14-yl)acetic acid is sourced from PubChem (CID 3449604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).