methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate

C29H30NO6+ — CID 53372124

IUPACmethyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1C[N+]12CCc3cc4c(cc3C1Cc1ccc(OC)c(OC)c1C2)OCO4
InChIInChI=1S/C29H30NO6/c1-32-25-9-8-18-12-24-22-14-27-26(35-17-36-27)13-19(22)10-11-30(24,16-23(18)28(25)33-2)15-20-6-4-5-7-21(20)29(31)34-3/h4-9,13-14,24H,10-12,15-17H2,1-3H3/q+1
InChIKeyWPGAWVGKCMWWJU-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.59
Rot. Bonds5

About methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate

methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate (PubChem CID 53372124) has the molecular formula C29H30NO6+ and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate
PubChem CID53372124
Molecular FormulaC29H30NO6+
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Namemethyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1C[N+]12CCc3cc4c(cc3C1Cc1ccc(OC)c(OC)c1C2)OCO4
InChIInChI=1S/C29H30NO6/c1-32-25-9-8-18-12-24-22-14-27-26(35-17-36-27)13-19(22)10-11-30(24,16-23(18)28(25)33-2)15-20-6-4-5-7-21(20)29(31)34-3/h4-9,13-14,24H,10-12,15-17H2,1-3H3/q+1
InChIKeyWPGAWVGKCMWWJU-UHFFFAOYSA-N
XLogP4.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate (CID 53372124) is methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate is COC(=O)c1ccccc1C[N+]12CCc3cc4c(cc3C1Cc1ccc(OC)c(OC)c1C2)OCO4.
What is the InChIKey of methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate?
The InChIKey is WPGAWVGKCMWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO6/c1-32-25-9-8-18-12-24-22-14-27-26(35-17-36-27)13-19(22)10-11-30(24,16-23(18)28(25)33-2)15-20-6-4-5-7-21(20)29(31)34-3/h4-9,13-14,24H,10-12,15-17H2,1-3H3/q+1.
What are the key properties of methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate?
methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate has a molecular weight of 488.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoate is sourced from PubChem (CID 53372124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).