11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one

C20H25N3O2 — CID 21119782

IUPAC11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one
SMILESCCN(CC)CCC[N+]1([O-])c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-22(4-2)14-9-15-23(25)18-12-7-5-10-16(18)20(24)21-17-11-6-8-13-19(17)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,24)
InChIKeyDNFSCDJBMKYMDU-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.12
Rot. Bonds6

About 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one

11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one (PubChem CID 21119782) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one.

Molecular Properties

Compound Name11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one
PubChem CID21119782
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one
SMILESCCN(CC)CCC[N+]1([O-])c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-22(4-2)14-9-15-23(25)18-12-7-5-10-16(18)20(24)21-17-11-6-8-13-19(17)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,24)
InChIKeyDNFSCDJBMKYMDU-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one?
The IUPAC name of 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one (CID 21119782) is 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one.
What is the SMILES notation for 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one?
The canonical SMILES for 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one is CCN(CC)CCC[N+]1([O-])c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one?
The InChIKey is DNFSCDJBMKYMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-22(4-2)14-9-15-23(25)18-12-7-5-10-16(18)20(24)21-17-11-6-8-13-19(17)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,24).
What are the key properties of 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one?
11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one has a molecular weight of 339.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(diethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one is sourced from PubChem (CID 21119782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).