4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione

C24H24N3O4+ — CID 123890478

IUPAC4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione
SMILESCCN(CC)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C24H23N3O4/c1-3-26(4-2)11-12-27-23(29)19-16-13-14(28)9-10-15(16)21-22(20(19)24(27)30)31-18-8-6-5-7-17(18)25-21/h5-10,13,18,28H,3-4,11-12H2,1-2H3/p+1
InChIKeyQOGDYLKTNDGRIO-UHFFFAOYSA-O
MW418.47 g/mol
LogP1.52
Rot. Bonds5

About 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione

4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione (PubChem CID 123890478) has the molecular formula C24H24N3O4+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione
PubChem CID123890478
Molecular FormulaC24H24N3O4+
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione
SMILESCCN(CC)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C24H23N3O4/c1-3-26(4-2)11-12-27-23(29)19-16-13-14(28)9-10-15(16)21-22(20(19)24(27)30)31-18-8-6-5-7-17(18)25-21/h5-10,13,18,28H,3-4,11-12H2,1-2H3/p+1
InChIKeyQOGDYLKTNDGRIO-UHFFFAOYSA-O
XLogP1.52
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(Dimethylamino)ethyl]-9-(2-hydroxyethoxy)-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-3,5-dione
CID 10048487
4-[2-(Dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde
CID 10253746
Tert-butyl 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-14-carboxylate
CID 77648664
Phenyl 9-(2-hydroxyethoxy)-4-methyl-3,5-dioxo-21-oxa-4,16-diaza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-14-carboxylate
CID 77648894
Tert-butyl 4-[2-(diethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-14-carboxylate
CID 77649014
Tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-14-carboxylate
CID 77649042
4-[2-(Dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-14-carbaldehyde
CID 91250691
4-[2-(Dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carbaldehyde
CID 123208192
Tert-butyl 4-[2-(dimethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate
CID 123208226
Tert-butyl 4-[2-(diethylamino)ethyl]-9-hydroxy-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-19-carboxylate
CID 123226682
4-[2-(Dimethylamino)ethyl]-9-(2-hydroxyethoxy)-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione
CID 123462527
2-[[4-[2-(Dimethylamino)ethyl]-3,5-dioxo-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaen-9-yl]oxy]ethyl methanesulfonate
CID 123764018

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione?
The IUPAC name of 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione (CID 123890478) is 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione is CCN(CC)CCN1C(=O)c2c3c(c4ccc(O)cc4c2C1=O)[NH+]=C1C=CC=CC1O3.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione?
The InChIKey is QOGDYLKTNDGRIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O4/c1-3-26(4-2)11-12-27-23(29)19-16-13-14(28)9-10-15(16)21-22(20(19)24(27)30)31-18-8-6-5-7-17(18)25-21/h5-10,13,18,28H,3-4,11-12H2,1-2H3/p+1.
What are the key properties of 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione?
4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione has a molecular weight of 418.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione is sourced from PubChem (CID 123890478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).