[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride

C24H28Cl2N4O4 — CID 22117406

About [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride

[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride (PubChem CID 22117406) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride.

Molecular Properties

• Compound Name: [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride
• PubChem CID: 22117406
• Molecular Formula: C24H28Cl2N4O4
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.15
• IUPAC Name: [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride
• SMILES: CC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)[n+]([O-])ccc3c(C)c1n2C.Cl.Cl
• InChI: InChI=1S/C24H26N4O4.2ClH/c1-14-17-8-10-28(31)23(24(30)25-9-11-26(3)4)19(17)13-20-18-12-16(32-15(2)29)6-7-21(18)27(5)22(14)20;;/h6-8,10,12-13H,9,11H2,1-5H3,(H,25,30);2*1H
• InChIKey: GGGDMQUKZXGATK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride?

The IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride (CID 22117406) is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride.

What is the SMILES notation for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride?

The canonical SMILES for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride is CC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)[n+]([O-])ccc3c(C)c1n2C.Cl.Cl.

What is the InChIKey of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride?

The InChIKey is GGGDMQUKZXGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.2ClH/c1-14-17-8-10-28(31)23(24(30)25-9-11-26(3)4)19(17)13-20-18-12-16(32-15(2)29)6-7-21(18)27(5)22(14)20;;/h6-8,10,12-13H,9,11H2,1-5H3,(H,25,30);2*1H.

What are the key properties of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride?

[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride has a molecular weight of 507.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium-9-yl] acetate;dihydrochloride is sourced from PubChem (CID 22117406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).