17-methoxy-16-(5-phenoxypentoxy)-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

C30H30BrNO5 — CID 46232098

IUPAC17-methoxy-16-(5-phenoxypentoxy)-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+](cc2c1OCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C30H30NO5.BrH/c1-32-27-11-10-21-16-26-24-18-29-28(35-20-36-29)17-22(24)12-13-31(26)19-25(21)30(27)34-15-7-3-6-14-33-23-8-4-2-5-9-23;/h2,4-5,8-11,16-19H,3,6-7,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyWRLPRBPGJBAWDA-UHFFFAOYSA-M
MW564.48 g/mol
LogP2.72
Rot. Bonds9

About 17-methoxy-16-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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 46232098) has the molecular formula C30H30BrNO5 and a molecular weight of 564.48 g/mol. Its IUPAC name is 17-methoxy-16-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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 CID46232098
Molecular FormulaC30H30BrNO5
Molecular Weight564.48 g/mol
Exact Mass563.13
IUPAC Name17-methoxy-16-(5-phenoxypentoxy)-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+](cc2c1OCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C30H30NO5.BrH/c1-32-27-11-10-21-16-26-24-18-29-28(35-20-36-29)17-22(24)12-13-31(26)19-25(21)30(27)34-15-7-3-6-14-33-23-8-4-2-5-9-23;/h2,4-5,8-11,16-19H,3,6-7,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyWRLPRBPGJBAWDA-UHFFFAOYSA-M
XLogP2.72
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 52.72
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-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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 46232098) is 17-methoxy-16-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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+](cc2c1OCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(5-phenoxypentoxy)-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 WRLPRBPGJBAWDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30NO5.BrH/c1-32-27-11-10-21-16-26-24-18-29-28(35-20-36-29)17-22(24)12-13-31(26)19-25(21)30(27)34-15-7-3-6-14-33-23-8-4-2-5-9-23;/h2,4-5,8-11,16-19H,3,6-7,12-15,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(5-phenoxypentoxy)-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-(5-phenoxypentoxy)-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 564.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(5-phenoxypentoxy)-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 46232098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).