methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide

C28H24BrNO6 — CID 162650676

IUPACmethyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide
SMILESCOC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIInChI=1S/C28H24NO6.BrH/c1-31-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23)14-22(19)27(24)33-15-17-3-5-18(6-4-17)28(30)32-2;/h3-8,11-14H,9-10,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeySVRSPSAEELMRQV-UHFFFAOYSA-M
MW550.41 g/mol
LogP1.46
Rot. Bonds5

About methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide

methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide (PubChem CID 162650676) has the molecular formula C28H24BrNO6 and a molecular weight of 550.41 g/mol. Its IUPAC name is methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide.

Molecular Properties

Compound Namemethyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide
PubChem CID162650676
Molecular FormulaC28H24BrNO6
Molecular Weight550.41 g/mol
Exact Mass549.08
IUPAC Namemethyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide
SMILESCOC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIInChI=1S/C28H24NO6.BrH/c1-31-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23)14-22(19)27(24)33-15-17-3-5-18(6-4-17)28(30)32-2;/h3-8,11-14H,9-10,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeySVRSPSAEELMRQV-UHFFFAOYSA-M
XLogP1.46
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide?
The IUPAC name of methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide (CID 162650676) is methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide.
What is the SMILES notation for methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide?
The canonical SMILES for methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide is COC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-].
What is the InChIKey of methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide?
The InChIKey is SVRSPSAEELMRQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24NO6.BrH/c1-31-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23)14-22(19)27(24)33-15-17-3-5-18(6-4-17)28(30)32-2;/h3-8,11-14H,9-10,15-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide?
methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide has a molecular weight of 550.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(17-methoxy-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-octaen-16-yl)oxymethyl]benzoate bromide is sourced from PubChem (CID 162650676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).