tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium

C55H108NO3+ — CID 54232076

IUPACtris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(CCCCCCCCC=CC[C@H](O)CCCCCC)CCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C55H108NO3/c1-5-8-11-35-44-53(57)47-38-29-23-17-14-20-26-32-41-50-56(4,51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-2)52-43-34-28-22-16-19-25-31-40-49-55(59)46-37-13-10-7-3/h29-31,38-40,53-55,57-59H,5-28,32-37,41-52H2,1-4H3/q+1/t53-,54-,55-,56?/m1/s1
InChIKeyQJZMRYRYLXVDLJ-IHUHJQABSA-N
MW831.47 g/mol
LogP16.46
Rot. Bonds48

About tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium

tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium (PubChem CID 54232076) has the molecular formula C55H108NO3+ and a molecular weight of 831.47 g/mol. Its IUPAC name is tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium.

Molecular Properties

Compound Nametris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium
PubChem CID54232076
Molecular FormulaC55H108NO3+
Molecular Weight831.47 g/mol
Exact Mass830.83
IUPAC Nametris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(CCCCCCCCC=CC[C@H](O)CCCCCC)CCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C55H108NO3/c1-5-8-11-35-44-53(57)47-38-29-23-17-14-20-26-32-41-50-56(4,51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-2)52-43-34-28-22-16-19-25-31-40-49-55(59)46-37-13-10-7-3/h29-31,38-40,53-55,57-59H,5-28,32-37,41-52H2,1-4H3/q+1/t53-,54-,55-,56?/m1/s1
InChIKeyQJZMRYRYLXVDLJ-IHUHJQABSA-N
XLogP16.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.47
LogP ≤ 516.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium?
The IUPAC name of tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium (CID 54232076) is tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium.
What is the SMILES notation for tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium?
The canonical SMILES for tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(CCCCCCCCC=CC[C@H](O)CCCCCC)CCCCCCCCC=CC[C@H](O)CCCCCC.
What is the InChIKey of tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium?
The InChIKey is QJZMRYRYLXVDLJ-IHUHJQABSA-N. The full InChI is InChI=1S/C55H108NO3/c1-5-8-11-35-44-53(57)47-38-29-23-17-14-20-26-32-41-50-56(4,51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-2)52-43-34-28-22-16-19-25-31-40-49-55(59)46-37-13-10-7-3/h29-31,38-40,53-55,57-59H,5-28,32-37,41-52H2,1-4H3/q+1/t53-,54-,55-,56?/m1/s1.
What are the key properties of tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium?
tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium has a molecular weight of 831.47 g/mol, XLogP of 16.46, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium is sourced from PubChem (CID 54232076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).