(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

C42H77NO2 — CID 46220312

IUPAC(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CN(C)CC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-41-36-37-43(3)40-42(41)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+/m1/s1
InChIKeyDFWNBIXIVOUJPO-HWNDXIDTSA-N
MW628.08 g/mol
LogP12.72
Rot. Bonds32

About (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (PubChem CID 46220312) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.

Molecular Properties

Compound Name(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
PubChem CID46220312
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CN(C)CC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-41-36-37-43(3)40-42(41)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+/m1/s1
InChIKeyDFWNBIXIVOUJPO-HWNDXIDTSA-N
XLogP12.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The IUPAC name of (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (CID 46220312) is (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.
What is the SMILES notation for (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The canonical SMILES for (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CN(C)CC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The InChIKey is DFWNBIXIVOUJPO-HWNDXIDTSA-N. The full InChI is InChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-41-36-37-43(3)40-42(41)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+/m1/s1.
What are the key properties of (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine has a molecular weight of 628.08 g/mol, XLogP of 12.72, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is sourced from PubChem (CID 46220312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).