(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid

C25H37Cl2NO6 — CID 160866816

IUPAC(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid
SMILESCCCCCN1CC[C@@H](CCOc2ccc(Cl)c(Cl)c2)[C@H](OCC=C(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H35Cl2NO2.C2H2O4/c1-4-5-6-12-26-13-9-19(23(17-26)28-14-10-18(2)3)11-15-27-20-7-8-21(24)22(25)16-20;3-1(4)2(5)6/h7-8,10,16,19,23H,4-6,9,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/t19-,23+;/m0./s1
InChIKeyFUJPQAHVLJFCSM-ADMBKAPUSA-N
MW518.48 g/mol
LogP5.78
Rot. Bonds11

About (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid

(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid (PubChem CID 160866816) has the molecular formula C25H37Cl2NO6 and a molecular weight of 518.48 g/mol. Its IUPAC name is (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid.

Molecular Properties

Compound Name(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid
PubChem CID160866816
Molecular FormulaC25H37Cl2NO6
Molecular Weight518.48 g/mol
Exact Mass517.20
IUPAC Name(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid
SMILESCCCCCN1CC[C@@H](CCOc2ccc(Cl)c(Cl)c2)[C@H](OCC=C(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H35Cl2NO2.C2H2O4/c1-4-5-6-12-26-13-9-19(23(17-26)28-14-10-18(2)3)11-15-27-20-7-8-21(24)22(25)16-20;3-1(4)2(5)6/h7-8,10,16,19,23H,4-6,9,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/t19-,23+;/m0./s1
InChIKeyFUJPQAHVLJFCSM-ADMBKAPUSA-N
XLogP5.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid?
The IUPAC name of (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid (CID 160866816) is (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid.
What is the SMILES notation for (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid?
The canonical SMILES for (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid is CCCCCN1CC[C@@H](CCOc2ccc(Cl)c(Cl)c2)[C@H](OCC=C(C)C)C1.O=C(O)C(=O)O.
What is the InChIKey of (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid?
The InChIKey is FUJPQAHVLJFCSM-ADMBKAPUSA-N. The full InChI is InChI=1S/C23H35Cl2NO2.C2H2O4/c1-4-5-6-12-26-13-9-19(23(17-26)28-14-10-18(2)3)11-15-27-20-7-8-21(24)22(25)16-20;3-1(4)2(5)6/h7-8,10,16,19,23H,4-6,9,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/t19-,23+;/m0./s1.
What are the key properties of (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid?
(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid has a molecular weight of 518.48 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid is sourced from PubChem (CID 160866816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).