bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium

C38H76NO2+ — CID 54421860

IUPACbis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C38H76NO2/c1-5-7-9-25-31-37(40)33-27-21-17-13-11-15-19-23-29-35-39(3,4)36-30-24-20-16-12-14-18-22-28-34-38(41)32-26-10-8-6-2/h21-22,27-28,37-38,40-41H,5-20,23-26,29-36H2,1-4H3/q+1/t37-,38-/m1/s1
InChIKeyWBJMQVVWBZFOOX-XPSQVAKYSA-N
MW579.03 g/mol
LogP11.08
Rot. Bonds32

About bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium

bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium (PubChem CID 54421860) has the molecular formula C38H76NO2+ and a molecular weight of 579.03 g/mol. Its IUPAC name is bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium.

Molecular Properties

Compound Namebis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium
PubChem CID54421860
Molecular FormulaC38H76NO2+
Molecular Weight579.03 g/mol
Exact Mass578.59
IUPAC Namebis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C38H76NO2/c1-5-7-9-25-31-37(40)33-27-21-17-13-11-15-19-23-29-35-39(3,4)36-30-24-20-16-12-14-18-22-28-34-38(41)32-26-10-8-6-2/h21-22,27-28,37-38,40-41H,5-20,23-26,29-36H2,1-4H3/q+1/t37-,38-/m1/s1
InChIKeyWBJMQVVWBZFOOX-XPSQVAKYSA-N
XLogP11.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z,2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162644673
SK3 Channel-IN-1
CID 162663884
(Z,2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162672857
2-Propanol, 1,1'-(octadecen-1-ylimino)bis-
CID 6436960
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadecan-2-ol
CID 162645797
(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162648428
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162677238
(Z)-1,1'-(Octadec-9-enylimino)dipropan-2-ol
CID 14818778
N-ricinoleyl-N-methylglycine
CID 129728061
1-[2-Hydroxypropyl(octadec-7-enyl)amino]propan-2-ol
CID 103153
1-[2-Hydroxypropyl(octadec-9-enyl)amino]propan-2-ol
CID 53427577
(7R)-18-(octadec-9-enylamino)octadec-9-en-7-ol
CID 53644720

Frequently Asked Questions

What is the IUPAC name of bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium?
The IUPAC name of bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium (CID 54421860) is bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium.
What is the SMILES notation for bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium?
The canonical SMILES for bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CC[C@H](O)CCCCCC.
What is the InChIKey of bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium?
The InChIKey is WBJMQVVWBZFOOX-XPSQVAKYSA-N. The full InChI is InChI=1S/C38H76NO2/c1-5-7-9-25-31-37(40)33-27-21-17-13-11-15-19-23-29-35-39(3,4)36-30-24-20-16-12-14-18-22-28-34-38(41)32-26-10-8-6-2/h21-22,27-28,37-38,40-41H,5-20,23-26,29-36H2,1-4H3/q+1/t37-,38-/m1/s1.
What are the key properties of bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium?
bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium has a molecular weight of 579.03 g/mol, XLogP of 11.08, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium is sourced from PubChem (CID 54421860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).