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

C30H40N2O4 — CID 13097873

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N2.C4H4O4/c1-2-3-4-5-12-19-27-22-28-20-17-25(18-21-28)26(23-13-8-6-9-14-23)24-15-10-7-11-16-24;5-3(6)1-2-4(7)8/h6-11,13-16,22,25-26H,2-5,12,17-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b27-22+;2-1+
InChIKeyYLMLTGQHIGTMOK-ICCPHYTQSA-N
MW492.66 g/mol
LogP6.24
Rot. Bonds12

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

1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid (PubChem CID 13097873) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid
PubChem CID13097873
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid
SMILESCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N2.C4H4O4/c1-2-3-4-5-12-19-27-22-28-20-17-25(18-21-28)26(23-13-8-6-9-14-23)24-15-10-7-11-16-24;5-3(6)1-2-4(7)8/h6-11,13-16,22,25-26H,2-5,12,17-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b27-22+;2-1+
InChIKeyYLMLTGQHIGTMOK-ICCPHYTQSA-N
XLogP6.24
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.24
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-heptylmethanimine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid (CID 13097873) is 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid is CCCCCCC/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-heptylmethanimine;(E)-but-2-enedioic acid?
The InChIKey is YLMLTGQHIGTMOK-ICCPHYTQSA-N. The full InChI is InChI=1S/C26H36N2.C4H4O4/c1-2-3-4-5-12-19-27-22-28-20-17-25(18-21-28)26(23-13-8-6-9-14-23)24-15-10-7-11-16-24;5-3(6)1-2-4(7)8/h6-11,13-16,22,25-26H,2-5,12,17-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b27-22+;2-1+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid?
1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid has a molecular weight of 492.66 g/mol, XLogP of 6.24, 12 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-heptylmethanimine;(E)-but-2-enedioic acid is sourced from PubChem (CID 13097873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).