(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) pyridine-4-carboxylate chloride

C25H19ClN2O5 — CID 155518370

IUPAC(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) pyridine-4-carboxylate chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccncc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C25H19N2O5.ClH/c1-29-21-3-2-16-10-20-18-12-23-22(30-14-31-23)11-17(18)6-9-27(20)13-19(16)24(21)32-25(28)15-4-7-26-8-5-15;/h2-5,7-8,10-13H,6,9,14H2,1H3;1H/q+1;/p-1
InChIKeyPMSDPSJPFKEEGS-UHFFFAOYSA-M
MW462.89 g/mol
LogP0.71
Rot. Bonds3

About (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) pyridine-4-carboxylate chloride

(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) pyridine-4-carboxylate chloride (PubChem CID 155518370) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is (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) pyridine-4-carboxylate chloride.

Molecular Properties

Compound Name(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) pyridine-4-carboxylate chloride
PubChem CID155518370
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name(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) pyridine-4-carboxylate chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccncc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C25H19N2O5.ClH/c1-29-21-3-2-16-10-20-18-12-23-22(30-14-31-23)11-17(18)6-9-27(20)13-19(16)24(21)32-25(28)15-4-7-26-8-5-15;/h2-5,7-8,10-13H,6,9,14H2,1H3;1H/q+1;/p-1
InChIKeyPMSDPSJPFKEEGS-UHFFFAOYSA-M
XLogP0.71
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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) pyridine-4-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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) pyridine-4-carboxylate chloride?
The IUPAC name of (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) pyridine-4-carboxylate chloride (CID 155518370) is (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) pyridine-4-carboxylate chloride.
What is the SMILES notation for (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) pyridine-4-carboxylate chloride?
The canonical SMILES for (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) pyridine-4-carboxylate chloride is COc1ccc2cc3[n+](cc2c1OC(=O)c1ccncc1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of (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) pyridine-4-carboxylate chloride?
The InChIKey is PMSDPSJPFKEEGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19N2O5.ClH/c1-29-21-3-2-16-10-20-18-12-23-22(30-14-31-23)11-17(18)6-9-27(20)13-19(16)24(21)32-25(28)15-4-7-26-8-5-15;/h2-5,7-8,10-13H,6,9,14H2,1H3;1H/q+1;/p-1.
What are the key properties of (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) pyridine-4-carboxylate chloride?
(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) pyridine-4-carboxylate chloride has a molecular weight of 462.89 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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) pyridine-4-carboxylate chloride is sourced from PubChem (CID 155518370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).