2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid

C20H23N3O5 — CID 21159625

IUPAC2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCO/N=C1\c2ccccc2CCc2ncccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O.C2H2O4/c1-21(2)12-13-22-20-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;3-1(4)2(5)6/h3-8,11H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;
InChIKeyGOGLQGQPNNZVEK-KPJFUTMLSA-N
MW385.42 g/mol
LogP1.67
Rot. Bonds4

About 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid

2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid (PubChem CID 21159625) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid
PubChem CID21159625
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCO/N=C1\c2ccccc2CCc2ncccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O.C2H2O4/c1-21(2)12-13-22-20-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;3-1(4)2(5)6/h3-8,11H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;
InChIKeyGOGLQGQPNNZVEK-KPJFUTMLSA-N
XLogP1.67
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroinden-1-ylideneamino)oxy-N,N-dimethylpropan-1-amine
CID 166558413
1-hydroxy-9-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxynonan-2-one
CID 58388715
11,12-dihydro-[1]benzoxocino[4,3-b]pyridin-5-one
CID 165346789
7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-amine;N-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
CID 159634952
N-hydroxyformamide;N-octoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-imine
CID 143892259
2-[2-(dimethylamino)ethylimino]-N,N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxamide
CID 21483830
1-(fluoren-9-ylideneamino)oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;oxalic acid
CID 18560646
5,6-dihydro-1,7-phenanthroline
CID 69016308
2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid
CID 73449275
N-(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)hydroxylamine
CID 72631051
N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 175128670
but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
CID 70384515

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid (CID 21159625) is 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid is CN(C)CCO/N=C1\c2ccccc2CCc2ncccc21.O=C(O)C(=O)O.
What is the InChIKey of 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid?
The InChIKey is GOGLQGQPNNZVEK-KPJFUTMLSA-N. The full InChI is InChI=1S/C18H21N3O.C2H2O4/c1-21(2)12-13-22-20-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;3-1(4)2(5)6/h3-8,11H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;.
What are the key properties of 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid?
2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid has a molecular weight of 385.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 21159625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).