(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) naphthalene-2-carboxylate

C30H22NO5+ — CID 52915237

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) naphthalene-2-carboxylate
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C30H22NO5/c1-33-26-9-8-20-13-25-23-15-28-27(34-17-35-28)14-21(23)10-11-31(25)16-24(20)29(26)36-30(32)22-7-6-18-4-2-3-5-19(18)12-22/h2-9,12-16H,10-11,17H2,1H3/q+1
InChIKeyUGKHHOBLFDOSPS-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.46
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) naphthalene-2-carboxylate

(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) naphthalene-2-carboxylate (PubChem CID 52915237) has the molecular formula C30H22NO5+ and a molecular weight of 476.51 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) naphthalene-2-carboxylate.

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) naphthalene-2-carboxylate
PubChem CID52915237
Molecular FormulaC30H22NO5+
Molecular Weight476.51 g/mol
Exact Mass476.15
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) naphthalene-2-carboxylate
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C30H22NO5/c1-33-26-9-8-20-13-25-23-15-28-27(34-17-35-28)14-21(23)10-11-31(25)16-24(20)29(26)36-30(32)22-7-6-18-4-2-3-5-19(18)12-22/h2-9,12-16H,10-11,17H2,1H3/q+1
InChIKeyUGKHHOBLFDOSPS-UHFFFAOYSA-N
XLogP5.46
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) naphthalene-2-carboxylate 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) naphthalene-2-carboxylate?
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) naphthalene-2-carboxylate (CID 52915237) 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) naphthalene-2-carboxylate.
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) naphthalene-2-carboxylate?
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) naphthalene-2-carboxylate is COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.
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) naphthalene-2-carboxylate?
The InChIKey is UGKHHOBLFDOSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22NO5/c1-33-26-9-8-20-13-25-23-15-28-27(34-17-35-28)14-21(23)10-11-31(25)16-24(20)29(26)36-30(32)22-7-6-18-4-2-3-5-19(18)12-22/h2-9,12-16H,10-11,17H2,1H3/q+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) naphthalene-2-carboxylate?
(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) naphthalene-2-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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) naphthalene-2-carboxylate is sourced from PubChem (CID 52915237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).