17-methoxy-16-(6-phenoxyhexoxy)-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

C31H32BrNO5 — CID 46232100

IUPAC17-methoxy-16-(6-phenoxyhexoxy)-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+](cc2c1OCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C31H32NO5.BrH/c1-33-28-12-11-22-17-27-25-19-30-29(36-21-37-30)18-23(25)13-14-32(27)20-26(22)31(28)35-16-8-3-2-7-15-34-24-9-5-4-6-10-24;/h4-6,9-12,17-20H,2-3,7-8,13-16,21H2,1H3;1H/q+1;/p-1
InChIKeyUTMSZONAFQDBMO-UHFFFAOYSA-M
MW578.50 g/mol
LogP3.11
Rot. Bonds10

About 17-methoxy-16-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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 46232100) has the molecular formula C31H32BrNO5 and a molecular weight of 578.50 g/mol. Its IUPAC name is 17-methoxy-16-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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 CID46232100
Molecular FormulaC31H32BrNO5
Molecular Weight578.50 g/mol
Exact Mass577.15
IUPAC Name17-methoxy-16-(6-phenoxyhexoxy)-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+](cc2c1OCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C31H32NO5.BrH/c1-33-28-12-11-22-17-27-25-19-30-29(36-21-37-30)18-23(25)13-14-32(27)20-26(22)31(28)35-16-8-3-2-7-15-34-24-9-5-4-6-10-24;/h4-6,9-12,17-20H,2-3,7-8,13-16,21H2,1H3;1H/q+1;/p-1
InChIKeyUTMSZONAFQDBMO-UHFFFAOYSA-M
XLogP3.11
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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 46232100) is 17-methoxy-16-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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+](cc2c1OCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(6-phenoxyhexoxy)-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 UTMSZONAFQDBMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32NO5.BrH/c1-33-28-12-11-22-17-27-25-19-30-29(36-21-37-30)18-23(25)13-14-32(27)20-26(22)31(28)35-16-8-3-2-7-15-34-24-9-5-4-6-10-24;/h4-6,9-12,17-20H,2-3,7-8,13-16,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(6-phenoxyhexoxy)-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-(6-phenoxyhexoxy)-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 578.50 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(6-phenoxyhexoxy)-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 46232100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).