1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid

C29H38N2O4 — CID 13097871

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H34N2.C4H4O4/c1-2-3-4-11-18-26-21-27-19-16-24(17-20-27)25(22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,21,24-25H,2-4,11,16-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b26-21+;2-1+
InChIKeyJDGDOGKLWNSISL-MQYDMGEKSA-N
MW478.63 g/mol
LogP5.85
Rot. Bonds11

About 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid

1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid (PubChem CID 13097871) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid
PubChem CID13097871
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H34N2.C4H4O4/c1-2-3-4-11-18-26-21-27-19-16-24(17-20-27)25(22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,21,24-25H,2-4,11,16-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b26-21+;2-1+
InChIKeyJDGDOGKLWNSISL-MQYDMGEKSA-N
XLogP5.85
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid (CID 13097871) is 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid is CCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid?
The InChIKey is JDGDOGKLWNSISL-MQYDMGEKSA-N. The full InChI is InChI=1S/C25H34N2.C4H4O4/c1-2-3-4-11-18-26-21-27-19-16-24(17-20-27)25(22-12-7-5-8-13-22)23-14-9-6-10-15-23;5-3(6)1-2-4(7)8/h5-10,12-15,21,24-25H,2-4,11,16-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b26-21+;2-1+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid?
1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid has a molecular weight of 478.63 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid is sourced from PubChem (CID 13097871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).