[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium

C22H22N5O4S+ — CID 89441850

IUPAC[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1
InChIInChI=1S/C22H22N5O4S/c1-30-27(29)15-4-2-14(3-5-15)8-11-31-21-19-16-6-7-18-17(12-25-26(18)9-10-28)20(16)32-22(19)24-13-23-21/h2-5,12-13,28H,6-11H2,1H3/q+1
InChIKeyCPFUKWIMSWEZSX-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.24
Rot. Bonds8

About [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium

[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium (PubChem CID 89441850) has the molecular formula C22H22N5O4S+ and a molecular weight of 452.52 g/mol. Its IUPAC name is [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium
PubChem CID89441850
Molecular FormulaC22H22N5O4S+
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1
InChIInChI=1S/C22H22N5O4S/c1-30-27(29)15-4-2-14(3-5-15)8-11-31-21-19-16-6-7-18-17(12-25-26(18)9-10-28)20(16)32-22(19)24-13-23-21/h2-5,12-13,28H,6-11H2,1H3/q+1
InChIKeyCPFUKWIMSWEZSX-UHFFFAOYSA-N
XLogP3.24
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium 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 [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium (CID 89441850) is [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1.
What is the InChIKey of [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium?
The InChIKey is CPFUKWIMSWEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N5O4S/c1-30-27(29)15-4-2-14(3-5-15)8-11-31-21-19-16-6-7-18-17(12-25-26(18)9-10-28)20(16)32-22(19)24-13-23-21/h2-5,12-13,28H,6-11H2,1H3/q+1.
What are the key properties of [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium?
[4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium has a molecular weight of 452.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-(2-hydroxyethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-yl]oxy]ethyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 89441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).