(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-nitrosobenzenesulfonate

C25H19N2O7S+ — CID 87454111

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-nitrosobenzenesulfonate
SMILESCOc1ccc2cc3[n+](cc2c1OS(=O)(=O)c1ccc(N=O)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C25H19N2O7S/c1-31-22-7-2-15-10-21-19-12-24-23(32-14-33-24)11-16(19)8-9-27(21)13-20(15)25(22)34-35(29,30)18-5-3-17(26-28)4-6-18/h2-7,10-13H,8-9,14H2,1H3/q+1
InChIKeyJLXCZNGRZBOOGQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.25
Rot. Bonds5

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-nitrosobenzenesulfonate

(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-nitrosobenzenesulfonate (PubChem CID 87454111) has the molecular formula C25H19N2O7S+ and a molecular weight of 491.50 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-nitrosobenzenesulfonate.

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-nitrosobenzenesulfonate
PubChem CID87454111
Molecular FormulaC25H19N2O7S+
Molecular Weight491.50 g/mol
Exact Mass491.09
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-nitrosobenzenesulfonate
SMILESCOc1ccc2cc3[n+](cc2c1OS(=O)(=O)c1ccc(N=O)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C25H19N2O7S/c1-31-22-7-2-15-10-21-19-12-24-23(32-14-33-24)11-16(19)8-9-27(21)13-20(15)25(22)34-35(29,30)18-5-3-17(26-28)4-6-18/h2-7,10-13H,8-9,14H2,1H3/q+1
InChIKeyJLXCZNGRZBOOGQ-UHFFFAOYSA-N
XLogP4.25
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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) 4-nitrosobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-nitrosobenzenesulfonate?
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-nitrosobenzenesulfonate (CID 87454111) 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-nitrosobenzenesulfonate.
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-nitrosobenzenesulfonate?
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-nitrosobenzenesulfonate is COc1ccc2cc3[n+](cc2c1OS(=O)(=O)c1ccc(N=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-nitrosobenzenesulfonate?
The InChIKey is JLXCZNGRZBOOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2O7S/c1-31-22-7-2-15-10-21-19-12-24-23(32-14-33-24)11-16(19)8-9-27(21)13-20(15)25(22)34-35(29,30)18-5-3-17(26-28)4-6-18/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-nitrosobenzenesulfonate?
(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-nitrosobenzenesulfonate has a molecular weight of 491.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-nitrosobenzenesulfonate is sourced from PubChem (CID 87454111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).