17-methoxy-16-(3-phenoxypropoxy)-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

C28H26BrNO5 — CID 46232034

IUPAC17-methoxy-16-(3-phenoxypropoxy)-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+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H26NO5.BrH/c1-30-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-11-29(24)17-23(19)28(25)32-13-5-12-31-21-6-3-2-4-7-21;/h2-4,6-9,14-17H,5,10-13,18H2,1H3;1H/q+1;/p-1
InChIKeyNMADBTYRPZHLMW-UHFFFAOYSA-M
MW536.42 g/mol
LogP1.94
Rot. Bonds7

About 17-methoxy-16-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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 46232034) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is 17-methoxy-16-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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 CID46232034
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Name17-methoxy-16-(3-phenoxypropoxy)-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+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H26NO5.BrH/c1-30-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-11-29(24)17-23(19)28(25)32-13-5-12-31-21-6-3-2-4-7-21;/h2-4,6-9,14-17H,5,10-13,18H2,1H3;1H/q+1;/p-1
InChIKeyNMADBTYRPZHLMW-UHFFFAOYSA-M
XLogP1.94
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.42
LogP ≤ 51.94
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-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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 46232034) is 17-methoxy-16-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(3-phenoxypropoxy)-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 NMADBTYRPZHLMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26NO5.BrH/c1-30-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-11-29(24)17-23(19)28(25)32-13-5-12-31-21-6-3-2-4-7-21;/h2-4,6-9,14-17H,5,10-13,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(3-phenoxypropoxy)-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-(3-phenoxypropoxy)-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 536.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(3-phenoxypropoxy)-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 46232034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).