bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate

C46H58N4O9 — CID 70578049

IUPACbis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate
SMILESCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C21H26N2.2C2H2O4.H2O/c2*1-2-22-17-23-15-13-20(14-16-23)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*3-1(4)2(5)6;/h2*3-12,17,20-21H,2,13-16H2,1H3;2*(H,3,4)(H,5,6);1H2/b2*22-17+;;;
InChIKeyJQNJVBHTGDLOAR-WOQKLMDMSA-N
MW810.99 g/mol
LogP6.64
Rot. Bonds10

About bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate

bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate (PubChem CID 70578049) has the molecular formula C46H58N4O9 and a molecular weight of 810.99 g/mol. Its IUPAC name is bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate.

Molecular Properties

Compound Namebis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate
PubChem CID70578049
Molecular FormulaC46H58N4O9
Molecular Weight810.99 g/mol
Exact Mass810.42
IUPAC Namebis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate
SMILESCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C21H26N2.2C2H2O4.H2O/c2*1-2-22-17-23-15-13-20(14-16-23)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*3-1(4)2(5)6;/h2*3-12,17,20-21H,2,13-16H2,1H3;2*(H,3,4)(H,5,6);1H2/b2*22-17+;;;
InChIKeyJQNJVBHTGDLOAR-WOQKLMDMSA-N
XLogP6.64
TPSA211.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 59104361
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium
CID 70572774
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
2-(4-benzhydrylpiperidin-1-yl)-N-cyclopentylacetamide;methane
CID 162078080
N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
CID 25255232
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
oxalic acid;1-phenylpropylbenzene
CID 67824543
1-methyl-4-[[4-[(4-methylphenyl)-phenylmethyl]cyclohexyl]-phenylmethyl]benzene
CID 169434588

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate?
The IUPAC name of bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate (CID 70578049) is bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate.
What is the SMILES notation for bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate?
The canonical SMILES for bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate is CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate?
The InChIKey is JQNJVBHTGDLOAR-WOQKLMDMSA-N. The full InChI is InChI=1S/2C21H26N2.2C2H2O4.H2O/c2*1-2-22-17-23-15-13-20(14-16-23)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*3-1(4)2(5)6;/h2*3-12,17,20-21H,2,13-16H2,1H3;2*(H,3,4)(H,5,6);1H2/b2*22-17+;;;.
What are the key properties of bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate?
bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate has a molecular weight of 810.99 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate is sourced from PubChem (CID 70578049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).