2-amino-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)-1-(4-hydroxyphenyl)ethanone

C28H25N2O6+ — CID 66842478

IUPAC2-amino-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)-1-(4-hydroxyphenyl)ethanone
SMILESCOc1ccc2c(C(N)C(=O)c3ccc(O)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C28H24N2O6/c1-33-21-8-7-18-20(28(21)34-2)13-30-10-9-16-11-22-23(36-14-35-22)12-19(16)26(30)24(18)25(29)27(32)15-3-5-17(31)6-4-15/h3-8,11-13,25H,9-10,14,29H2,1-2H3/p+1
InChIKeyUMFIHAICXWGBLF-UHFFFAOYSA-O
MW485.52 g/mol
LogP3.68
Rot. Bonds5

About 2-amino-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)-1-(4-hydroxyphenyl)ethanone

2-amino-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)-1-(4-hydroxyphenyl)ethanone (PubChem CID 66842478) has the molecular formula C28H25N2O6+ and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-amino-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)-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-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)-1-(4-hydroxyphenyl)ethanone
PubChem CID66842478
Molecular FormulaC28H25N2O6+
Molecular Weight485.52 g/mol
Exact Mass485.17
IUPAC Name2-amino-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)-1-(4-hydroxyphenyl)ethanone
SMILESCOc1ccc2c(C(N)C(=O)c3ccc(O)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C28H24N2O6/c1-33-21-8-7-18-20(28(21)34-2)13-30-10-9-16-11-22-23(36-14-35-22)12-19(16)26(30)24(18)25(29)27(32)15-3-5-17(31)6-4-15/h3-8,11-13,25H,9-10,14,29H2,1-2H3/p+1
InChIKeyUMFIHAICXWGBLF-UHFFFAOYSA-O
XLogP3.68
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-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)-1-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

2-amino-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)-1-(4-methoxyphenyl)ethanone iodide
CID 66842687
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)-2-(4-methoxyphenyl)acetamide
CID 66842681
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
(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-(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)-N-phenylpropanamide
CID 66842679
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-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)-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-amino-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)-1-(4-hydroxyphenyl)ethanone (CID 66842478) is 2-amino-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)-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-amino-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)-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-amino-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)-1-(4-hydroxyphenyl)ethanone is COc1ccc2c(C(N)C(=O)c3ccc(O)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 2-amino-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)-1-(4-hydroxyphenyl)ethanone?
The InChIKey is UMFIHAICXWGBLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N2O6/c1-33-21-8-7-18-20(28(21)34-2)13-30-10-9-16-11-22-23(36-14-35-22)12-19(16)26(30)24(18)25(29)27(32)15-3-5-17(31)6-4-15/h3-8,11-13,25H,9-10,14,29H2,1-2H3/p+1.
What are the key properties of 2-amino-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)-1-(4-hydroxyphenyl)ethanone?
2-amino-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)-1-(4-hydroxyphenyl)ethanone has a molecular weight of 485.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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)-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 66842478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).