2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid

C37H38N3O4+ — CID 20726676

IUPAC2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c4oc5cc6c(cc5c(-c5ccccc5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC
InChIInChI=1S/C37H37N3O4/c1-7-39-15-11-12-22-16-26-29(18-28(22)39)38(6)35(41)33-32(23-13-9-10-14-24(23)36(42)43)27-17-25-21(3)20-37(4,5)40(8-2)30(25)19-31(27)44-34(26)33/h9-10,13-14,16-20H,7-8,11-12,15H2,1-6H3/p+1
InChIKeyDHAKJMNXLMFXLL-UHFFFAOYSA-O
MW588.73 g/mol
LogP7.03
Rot. Bonds4

About 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid

2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid (PubChem CID 20726676) has the molecular formula C37H38N3O4+ and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid.

Molecular Properties

Compound Name2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
PubChem CID20726676
Molecular FormulaC37H38N3O4+
Molecular Weight588.73 g/mol
Exact Mass588.29
IUPAC Name2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c4oc5cc6c(cc5c(-c5ccccc5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC
InChIInChI=1S/C37H37N3O4/c1-7-39-15-11-12-22-16-26-29(18-28(22)39)38(6)35(41)33-32(23-13-9-10-14-24(23)36(42)43)27-17-25-21(3)20-37(4,5)40(8-2)30(25)19-31(27)44-34(26)33/h9-10,13-14,16-20H,7-8,11-12,15H2,1-6H3/p+1
InChIKeyDHAKJMNXLMFXLL-UHFFFAOYSA-O
XLogP7.03
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 57.03
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 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The IUPAC name of 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid (CID 20726676) is 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid.
What is the SMILES notation for 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The canonical SMILES for 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid is CCN1CCCc2cc3c4oc5cc6c(cc5c(-c5ccccc5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC.
What is the InChIKey of 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The InChIKey is DHAKJMNXLMFXLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H37N3O4/c1-7-39-15-11-12-22-16-26-29(18-28(22)39)38(6)35(41)33-32(23-13-9-10-14-24(23)36(42)43)27-17-25-21(3)20-37(4,5)40(8-2)30(25)19-31(27)44-34(26)33/h9-10,13-14,16-20H,7-8,11-12,15H2,1-6H3/p+1.
What are the key properties of 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid has a molecular weight of 588.73 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid is sourced from PubChem (CID 20726676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).