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

C21H21N2O4+ — CID 11682783

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
SMILESCOc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H21N2O4/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/q+1
InChIKeyKPUQSLPNSSYVBH-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.43
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

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 (PubChem CID 11682783) has the molecular formula C21H21N2O4+ and a molecular weight of 365.41 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.

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
PubChem CID11682783
Molecular FormulaC21H21N2O4+
Molecular Weight365.41 g/mol
Exact Mass365.15
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
SMILESCOc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H21N2O4/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/q+1
InChIKeyKPUQSLPNSSYVBH-UHFFFAOYSA-N
XLogP2.43
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 11682783) 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.
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?
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 is COc1ccc2cc3[n+](cc2c1OCCN)CCc1cc2c(cc1-3)OCO2.
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?
The InChIKey is KPUQSLPNSSYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O4/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/q+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?
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 has a molecular weight of 365.41 g/mol, XLogP of 2.43, 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 is sourced from PubChem (CID 11682783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).