acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride

C46H56Cl2N6O — CID 158002646

IUPACacetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride
SMILESCC=O.CCN(CC)C1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1.Cl.Cl.NC1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C24H29N3.C20H21N3.C2H4O.2ClH/c1-3-26(4-2)20-14-16-27(17-15-20)24-18-23(19-10-6-5-7-11-19)25-22-13-9-8-12-21(22)24;21-16-10-12-23(13-11-16)20-14-19(15-6-2-1-3-7-15)22-18-9-5-4-8-17(18)20;1-2-3;;/h5-13,18,20H,3-4,14-17H2,1-2H3;1-9,14,16H,10-13,21H2;2H,1H3;2*1H
InChIKeyYSJKYHNXNDYBHV-UHFFFAOYSA-N
MW779.90 g/mol
LogP10.09
Rot. Bonds7

About acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride

acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride (PubChem CID 158002646) has the molecular formula C46H56Cl2N6O and a molecular weight of 779.90 g/mol. Its IUPAC name is acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Nameacetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride
PubChem CID158002646
Molecular FormulaC46H56Cl2N6O
Molecular Weight779.90 g/mol
Exact Mass778.39
IUPAC Nameacetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride
SMILESCC=O.CCN(CC)C1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1.Cl.Cl.NC1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C24H29N3.C20H21N3.C2H4O.2ClH/c1-3-26(4-2)20-14-16-27(17-15-20)24-18-23(19-10-6-5-7-11-19)25-22-13-9-8-12-21(22)24;21-16-10-12-23(13-11-16)20-14-19(15-6-2-1-3-7-15)22-18-9-5-4-8-17(18)20;1-2-3;;/h5-13,18,20H,3-4,14-17H2,1-2H3;1-9,14,16H,10-13,21H2;2H,1H3;2*1H
InChIKeyYSJKYHNXNDYBHV-UHFFFAOYSA-N
XLogP10.09
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride?
The IUPAC name of acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride (CID 158002646) is acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride.
What is the SMILES notation for acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride?
The canonical SMILES for acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride is CC=O.CCN(CC)C1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1.Cl.Cl.NC1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride?
The InChIKey is YSJKYHNXNDYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3.C20H21N3.C2H4O.2ClH/c1-3-26(4-2)20-14-16-27(17-15-20)24-18-23(19-10-6-5-7-11-19)25-22-13-9-8-12-21(22)24;21-16-10-12-23(13-11-16)20-14-19(15-6-2-1-3-7-15)22-18-9-5-4-8-17(18)20;1-2-3;;/h5-13,18,20H,3-4,14-17H2,1-2H3;1-9,14,16H,10-13,21H2;2H,1H3;2*1H.
What are the key properties of acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride?
acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride has a molecular weight of 779.90 g/mol, XLogP of 10.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,N-diethyl-1-(2-phenylquinolin-4-yl)piperidin-4-amine;1-(2-phenylquinolin-4-yl)piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 158002646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).