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

C24H24N3O5+ — CID 123462527

IUPAC4-[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
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C24H23N3O5/c1-26(2)9-10-27-23(29)19-16-13-14(31-12-11-28)7-8-15(16)21-22(20(19)24(27)30)32-18-6-4-3-5-17(18)25-21/h3-8,13,18,28H,9-12H2,1-2H3/p+1
InChIKeyARHXBTCCTGKRLV-UHFFFAOYSA-O
MW434.47 g/mol
LogP0.41
Rot. Bonds6

About 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

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 (PubChem CID 123462527) has the molecular formula C24H24N3O5+ and a molecular weight of 434.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123462527
Molecular FormulaC24H24N3O5+
Molecular Weight434.47 g/mol
Exact Mass434.17
IUPAC Name4-[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
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=CC1O3
InChIInChI=1S/C24H23N3O5/c1-26(2)9-10-27-23(29)19-16-13-14(31-12-11-28)7-8-15(16)21-22(20(19)24(27)30)32-18-6-4-3-5-17(18)25-21/h3-8,13,18,28H,9-12H2,1-2H3/p+1
InChIKeyARHXBTCCTGKRLV-UHFFFAOYSA-O
XLogP0.41
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=CC1O3.
What is the InChIKey of 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?
The InChIKey is ARHXBTCCTGKRLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O5/c1-26(2)9-10-27-23(29)19-16-13-14(31-12-11-28)7-8-15(16)21-22(20(19)24(27)30)32-18-6-4-3-5-17(18)25-21/h3-8,13,18,28H,9-12H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 434.47 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123462527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).