[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate

C35H27N2O8+ — CID 155546062

IUPAC[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/C(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C35H27N2O8/c1-40-29-9-7-22-15-27-25-17-32-31(42-20-43-32)16-23(25)11-13-37(27)19-26(22)34(29)45-33(38)10-6-21-5-8-28(30(14-21)41-2)44-35(39)24-4-3-12-36-18-24/h3-10,12,14-19H,11,13,20H2,1-2H3/q+1/b10-6+
InChIKeyGRNUPXWPXRBRIP-UXBLZVDNSA-N
MW603.61 g/mol
LogP5.33
Rot. Bonds7

About [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate

[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate (PubChem CID 155546062) has the molecular formula C35H27N2O8+ and a molecular weight of 603.61 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate
PubChem CID155546062
Molecular FormulaC35H27N2O8+
Molecular Weight603.61 g/mol
Exact Mass603.18
IUPAC Name[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/C(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C35H27N2O8/c1-40-29-9-7-22-15-27-25-17-32-31(42-20-43-32)16-23(25)11-13-37(27)19-26(22)34(29)45-33(38)10-6-21-5-8-28(30(14-21)41-2)44-35(39)24-4-3-12-36-18-24/h3-10,12,14-19H,11,13,20H2,1-2H3/q+1/b10-6+
InChIKeyGRNUPXWPXRBRIP-UXBLZVDNSA-N
XLogP5.33
TPSA106.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate (CID 155546062) is [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate is COc1cc(/C=C/C(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate?
The InChIKey is GRNUPXWPXRBRIP-UXBLZVDNSA-N. The full InChI is InChI=1S/C35H27N2O8/c1-40-29-9-7-22-15-27-25-17-32-31(42-20-43-32)16-23(25)11-13-37(27)19-26(22)34(29)45-33(38)10-6-21-5-8-28(30(14-21)41-2)44-35(39)24-4-3-12-36-18-24/h3-10,12,14-19H,11,13,20H2,1-2H3/q+1/b10-6+.
What are the key properties of [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate?
[2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate has a molecular weight of 603.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[(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)oxy]-3-oxoprop-1-enyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 155546062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).