(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) 4-nitrobenzoate

C26H19N2O7+ — CID 155553554

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) 4-nitrobenzoate
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H19N2O7/c1-32-22-7-4-16-10-21-19-12-24-23(33-14-34-24)11-17(19)8-9-27(21)13-20(16)25(22)35-26(29)15-2-5-18(6-3-15)28(30)31/h2-7,10-13H,8-9,14H2,1H3/q+1
InChIKeyUIFHWXZTKOJFSO-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.22
Rot. Bonds4

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) 4-nitrobenzoate

(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) 4-nitrobenzoate (PubChem CID 155553554) has the molecular formula C26H19N2O7+ and a molecular weight of 471.45 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) 4-nitrobenzoate.

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) 4-nitrobenzoate
PubChem CID155553554
Molecular FormulaC26H19N2O7+
Molecular Weight471.45 g/mol
Exact Mass471.12
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) 4-nitrobenzoate
SMILESCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H19N2O7/c1-32-22-7-4-16-10-21-19-12-24-23(33-14-34-24)11-17(19)8-9-27(21)13-20(16)25(22)35-26(29)15-2-5-18(6-3-15)28(30)31/h2-7,10-13H,8-9,14H2,1H3/q+1
InChIKeyUIFHWXZTKOJFSO-UHFFFAOYSA-N
XLogP4.22
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 (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) 4-nitrobenzoate?
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) 4-nitrobenzoate (CID 155553554) 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) 4-nitrobenzoate.
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) 4-nitrobenzoate?
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) 4-nitrobenzoate is COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc([N+](=O)[O-])cc1)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) 4-nitrobenzoate?
The InChIKey is UIFHWXZTKOJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O7/c1-32-22-7-4-16-10-21-19-12-24-23(33-14-34-24)11-17(19)8-9-27(21)13-20(16)25(22)35-26(29)15-2-5-18(6-3-15)28(30)31/h2-7,10-13H,8-9,14H2,1H3/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) 4-nitrobenzoate?
(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) 4-nitrobenzoate has a molecular weight of 471.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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) 4-nitrobenzoate is sourced from PubChem (CID 155553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).