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

C31H42N2O4 — CID 6441150

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H38N2.C4H4O4/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25;5-3(6)1-2-4(7)8/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b28-23+;2-1+
InChIKeyKRTMQDOLKIGPAH-RDGCTVSISA-N
MW506.69 g/mol
LogP6.63
Rot. Bonds13

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

1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid (PubChem CID 6441150) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid
PubChem CID6441150
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H38N2.C4H4O4/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25;5-3(6)1-2-4(7)8/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b28-23+;2-1+
InChIKeyKRTMQDOLKIGPAH-RDGCTVSISA-N
XLogP6.63
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.63
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-octylmethanimine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid (CID 6441150) is 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid is CCCCCCCC/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-octylmethanimine;(E)-but-2-enedioic acid?
The InChIKey is KRTMQDOLKIGPAH-RDGCTVSISA-N. The full InChI is InChI=1S/C27H38N2.C4H4O4/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25;5-3(6)1-2-4(7)8/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b28-23+;2-1+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid?
1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine;(E)-but-2-enedioic acid has a molecular weight of 506.69 g/mol, XLogP of 6.63, 13 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-octylmethanimine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6441150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).