17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide

C25H27BrN2O5 — CID 52949541

IUPAC17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C25H27N2O5.BrH/c1-28-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-5-27(21)15-20(17)25(22)30-11-8-26-6-9-29-10-7-26;/h2-3,12-15H,4-11,16H2,1H3;1H/q+1;/p-1
InChIKeyJKCIYQZEOOVDSK-UHFFFAOYSA-M
MW515.40 g/mol
LogP-0.20
Rot. Bonds5

About 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide

17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide (PubChem CID 52949541) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide.

Molecular Properties

Compound Name17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide
PubChem CID52949541
Molecular FormulaC25H27BrN2O5
Molecular Weight515.40 g/mol
Exact Mass514.11
IUPAC Name17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C25H27N2O5.BrH/c1-28-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-5-27(21)15-20(17)25(22)30-11-8-26-6-9-29-10-7-26;/h2-3,12-15H,4-11,16H2,1H3;1H/q+1;/p-1
InChIKeyJKCIYQZEOOVDSK-UHFFFAOYSA-M
XLogP-0.20
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide?
The IUPAC name of 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide (CID 52949541) is 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide.
What is the SMILES notation for 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide?
The canonical SMILES for 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide is COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide?
The InChIKey is JKCIYQZEOOVDSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2O5.BrH/c1-28-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-5-27(21)15-20(17)25(22)30-11-8-26-6-9-29-10-7-26;/h2-3,12-15H,4-11,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide?
17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide has a molecular weight of 515.40 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(2-morpholin-4-ylethoxy)-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 bromide is sourced from PubChem (CID 52949541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).