17-methoxy-16-(naphthalen-2-ylmethoxy)-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

C30H24BrNO4 — CID 162650608

IUPAC17-methoxy-16-(naphthalen-2-ylmethoxy)-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+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C30H24NO4.BrH/c1-32-27-9-8-22-13-26-24-15-29-28(34-18-35-29)14-23(24)10-11-31(26)16-25(22)30(27)33-17-19-6-7-20-4-2-3-5-21(20)12-19;/h2-9,12-16H,10-11,17-18H2,1H3;1H/q+1;/p-1
InChIKeyCIFGXRFRTRCQAC-UHFFFAOYSA-M
MW542.43 g/mol
LogP2.82
Rot. Bonds4

About 17-methoxy-16-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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 162650608) has the molecular formula C30H24BrNO4 and a molecular weight of 542.43 g/mol. Its IUPAC name is 17-methoxy-16-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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 CID162650608
Molecular FormulaC30H24BrNO4
Molecular Weight542.43 g/mol
Exact Mass541.09
IUPAC Name17-methoxy-16-(naphthalen-2-ylmethoxy)-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+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C30H24NO4.BrH/c1-32-27-9-8-22-13-26-24-15-29-28(34-18-35-29)14-23(24)10-11-31(26)16-25(22)30(27)33-17-19-6-7-20-4-2-3-5-21(20)12-19;/h2-9,12-16H,10-11,17-18H2,1H3;1H/q+1;/p-1
InChIKeyCIFGXRFRTRCQAC-UHFFFAOYSA-M
XLogP2.82
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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 162650608) is 17-methoxy-16-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(naphthalen-2-ylmethoxy)-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 CIFGXRFRTRCQAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24NO4.BrH/c1-32-27-9-8-22-13-26-24-15-29-28(34-18-35-29)14-23(24)10-11-31(26)16-25(22)30(27)33-17-19-6-7-20-4-2-3-5-21(20)12-19;/h2-9,12-16H,10-11,17-18H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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 542.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(naphthalen-2-ylmethoxy)-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 162650608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).