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]benzonitrile

C27H21N2O4+ — CID 162672693

IUPAC4-[(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]benzonitrile
SMILESCOc1ccc2cc3[n+](cc2c1OCc1ccc(C#N)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C27H21N2O4/c1-30-24-7-6-19-10-23-21-12-26-25(32-16-33-26)11-20(21)8-9-29(23)14-22(19)27(24)31-15-18-4-2-17(13-28)3-5-18/h2-7,10-12,14H,8-9,15-16H2,1H3/q+1
InChIKeyHSRRXPTXNWLPHR-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.54
Rot. Bonds4

About 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]benzonitrile

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]benzonitrile (PubChem CID 162672693) has the molecular formula C27H21N2O4+ and a molecular weight of 437.48 g/mol. Its IUPAC name is 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]benzonitrile.

Molecular Properties

Compound Name4-[(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]benzonitrile
PubChem CID162672693
Molecular FormulaC27H21N2O4+
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Name4-[(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]benzonitrile
SMILESCOc1ccc2cc3[n+](cc2c1OCc1ccc(C#N)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C27H21N2O4/c1-30-24-7-6-19-10-23-21-12-26-25(32-16-33-26)11-20(21)8-9-29(23)14-22(19)27(24)31-15-18-4-2-17(13-28)3-5-18/h2-7,10-12,14H,8-9,15-16H2,1H3/q+1
InChIKeyHSRRXPTXNWLPHR-UHFFFAOYSA-N
XLogP4.54
TPSA64.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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]benzonitrile?
The IUPAC name of 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]benzonitrile (CID 162672693) is 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]benzonitrile.
What is the SMILES notation for 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]benzonitrile?
The canonical SMILES for 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]benzonitrile is COc1ccc2cc3[n+](cc2c1OCc1ccc(C#N)cc1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 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]benzonitrile?
The InChIKey is HSRRXPTXNWLPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O4/c1-30-24-7-6-19-10-23-21-12-26-25(32-16-33-26)11-20(21)8-9-29(23)14-22(19)27(24)31-15-18-4-2-17(13-28)3-5-18/h2-7,10-12,14H,8-9,15-16H2,1H3/q+1.
What are the key properties of 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]benzonitrile?
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]benzonitrile has a molecular weight of 437.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzonitrile is sourced from PubChem (CID 162672693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).