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]ethanamine chloride

C21H21ClN2O4 — CID 11682782

IUPAC2-[(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]ethanamine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C21H21N2O4.ClH/c1-24-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-6-23(17)11-16(13)21(18)25-7-5-22;/h2-3,8-11H,4-7,12,22H2,1H3;1H/q+1;/p-1
InChIKeyWTRSUNPOAHJIDA-UHFFFAOYSA-M
MW400.86 g/mol
LogP-0.57
Rot. Bonds4

About 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]ethanamine chloride

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]ethanamine chloride (PubChem CID 11682782) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 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]ethanamine chloride.

Molecular Properties

Compound Name2-[(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]ethanamine chloride
PubChem CID11682782
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name2-[(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]ethanamine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C21H21N2O4.ClH/c1-24-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-6-23(17)11-16(13)21(18)25-7-5-22;/h2-3,8-11H,4-7,12,22H2,1H3;1H/q+1;/p-1
InChIKeyWTRSUNPOAHJIDA-UHFFFAOYSA-M
XLogP-0.57
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]ethanamine chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]ethanamine chloride?
The IUPAC name of 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]ethanamine chloride (CID 11682782) is 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]ethanamine chloride.
What is the SMILES notation for 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]ethanamine chloride?
The canonical SMILES for 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]ethanamine chloride is COc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 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]ethanamine chloride?
The InChIKey is WTRSUNPOAHJIDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O4.ClH/c1-24-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-6-23(17)11-16(13)21(18)25-7-5-22;/h2-3,8-11H,4-7,12,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 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]ethanamine chloride?
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]ethanamine chloride has a molecular weight of 400.86 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]ethanamine chloride is sourced from PubChem (CID 11682782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).