[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium

C34H34N3O4+ — CID 20726682

IUPAC[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
SMILESCCN1c2cc3oc4c(c(-c5ccccc5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41
InChIInChI=1S/C34H33N3O4/c1-8-37-27-17-28-25(16-24(27)19(2)18-34(37,3)4)29(21-11-9-10-12-22(21)33(39)40)30-31(41-28)23-14-13-20(35(5)6)15-26(23)36(7)32(30)38/h9-18H,8H2,1-7H3/p+1
InChIKeyNTQRRAUWNKUCTH-UHFFFAOYSA-O
MW548.66 g/mol
LogP5.86
Rot. Bonds3

About [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium

[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium (PubChem CID 20726682) has the molecular formula C34H34N3O4+ and a molecular weight of 548.66 g/mol. Its IUPAC name is [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
PubChem CID20726682
Molecular FormulaC34H34N3O4+
Molecular Weight548.66 g/mol
Exact Mass548.25
IUPAC Name[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium
SMILESCCN1c2cc3oc4c(c(-c5ccccc5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41
InChIInChI=1S/C34H33N3O4/c1-8-37-27-17-28-25(16-24(27)19(2)18-34(37,3)4)29(21-11-9-10-12-22(21)33(39)40)30-31(41-28)23-14-13-20(35(5)6)15-26(23)36(7)32(30)38/h9-18H,8H2,1-7H3/p+1
InChIKeyNTQRRAUWNKUCTH-UHFFFAOYSA-O
XLogP5.86
TPSA78.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium 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 [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The IUPAC name of [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium (CID 20726682) is [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium.
What is the SMILES notation for [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The canonical SMILES for [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium is CCN1c2cc3oc4c(c(-c5ccccc5C(=O)O)c3cc2C(C)=CC1(C)C)c(=O)n(C)c1cc(=[N+](C)C)ccc41.
What is the InChIKey of [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
The InChIKey is NTQRRAUWNKUCTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33N3O4/c1-8-37-27-17-28-25(16-24(27)19(2)18-34(37,3)4)29(21-11-9-10-12-22(21)33(39)40)30-31(41-28)23-14-13-20(35(5)6)15-26(23)36(7)32(30)38/h9-18H,8H2,1-7H3/p+1.
What are the key properties of [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium?
[13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium has a molecular weight of 548.66 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-carboxyphenyl)-20-ethyl-10,17,19,19-tetramethyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,8,12,14,16(21),17-octaen-7-ylidene]-dimethylazanium is sourced from PubChem (CID 20726682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).