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

C25H24N3O6+ — CID 91250691

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-14-carbaldehyde
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[N+](C=O)=C1C=CC=CC1O3
InChIInChI=1S/C25H24N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,19,29H,9-12H2,1-2H3/q+1
InChIKeyQQEUTHHUIQRGDU-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.50
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-14-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-14-carbaldehyde (PubChem CID 91250691) 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-14-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-14-carbaldehyde
PubChem CID91250691
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-14-carbaldehyde
SMILESCN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[N+](C=O)=C1C=CC=CC1O3
InChIInChI=1S/C25H24N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,19,29H,9-12H2,1-2H3/q+1
InChIKeyQQEUTHHUIQRGDU-UHFFFAOYSA-N
XLogP1.50
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-14-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-14-carbaldehyde (CID 91250691) 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-14-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-14-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-14-carbaldehyde is CN(C)CCN1C(=O)c2c3c(c4ccc(OCCO)cc4c2C1=O)[N+](C=O)=C1C=CC=CC1O3.
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-14-carbaldehyde?
The InChIKey is QQEUTHHUIQRGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,19,29H,9-12H2,1-2H3/q+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-14-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-14-carbaldehyde has a molecular weight of 462.48 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 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-14-carbaldehyde is sourced from PubChem (CID 91250691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).