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

C25H24N3O6+ — CID 123208192

IUPAC4-[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
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=C(C=O)C1O3
InChIInChI=1S/C25H23N3O6/c1-27(2)8-9-28-24(31)19-17-12-15(33-11-10-29)6-7-16(17)21-23(20(19)25(28)32)34-22-14(13-30)4-3-5-18(22)26-21/h3-7,12-13,22,29H,8-11H2,1-2H3/p+1
InChIKeyJTRNCDUWWRWBKW-UHFFFAOYSA-O
MW462.48 g/mol
LogP-0.02
Rot. Bonds7

About 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

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 (PubChem CID 123208192) has the molecular formula C25H24N3O6+ and a molecular weight of 462.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123208192
Molecular FormulaC25H24N3O6+
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name4-[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
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=C(C=O)C1O3
InChIInChI=1S/C25H23N3O6/c1-27(2)8-9-28-24(31)19-17-12-15(33-11-10-29)6-7-16(17)21-23(20(19)25(28)32)34-22-14(13-30)4-3-5-18(22)26-21/h3-7,12-13,22,29H,8-11H2,1-2H3/p+1
InChIKeyJTRNCDUWWRWBKW-UHFFFAOYSA-O
XLogP-0.02
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[NH+]=C1C=CC=C(C=O)C1O3.
What is the InChIKey of 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?
The InChIKey is JTRNCDUWWRWBKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N3O6/c1-27(2)8-9-28-24(31)19-17-12-15(33-11-10-29)6-7-16(17)21-23(20(19)25(28)32)34-22-14(13-30)4-3-5-18(22)26-21/h3-7,12-13,22,29H,8-11H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 462.48 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123208192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).