1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine

C43H79NO2 — CID 46220419

IUPAC1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1[C@H](CN(C)C)C[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-42-39-41(40-44(3)4)43(42)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42-,43+/m0/s1
InChIKeyPVZDIFWQUDNJPQ-DMLOHQGFSA-N
MW642.11 g/mol
LogP12.97
Rot. Bonds34

About 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine

1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine (PubChem CID 46220419) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
PubChem CID46220419
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1[C@H](CN(C)C)C[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-42-39-41(40-44(3)4)43(42)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42-,43+/m0/s1
InChIKeyPVZDIFWQUDNJPQ-DMLOHQGFSA-N
XLogP12.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 512.97
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'}

Analyze 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 123672432
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260
1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
CID 67475998
[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate
CID 89239634
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine (CID 46220419) is 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1[C@H](CN(C)C)C[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine?
The InChIKey is PVZDIFWQUDNJPQ-DMLOHQGFSA-N. The full InChI is InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-42-39-41(40-44(3)4)43(42)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42-,43+/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine?
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine has a molecular weight of 642.11 g/mol, XLogP of 12.97, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 46220419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).