[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride

C42H84ClNO2 — CID 118978115

IUPAC[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;/t42-;/m1./s1
InChIKeyLDGWQMRUWMSZIU-YKBXHWKCSA-M
MW670.59 g/mol
LogP10.17
Rot. Bonds37

About [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride

[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride (PubChem CID 118978115) has the molecular formula C42H84ClNO2 and a molecular weight of 670.59 g/mol. Its IUPAC name is [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
PubChem CID118978115
Molecular FormulaC42H84ClNO2
Molecular Weight670.59 g/mol
Exact Mass669.62
IUPAC Name[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;/t42-;/m1./s1
InChIKeyLDGWQMRUWMSZIU-YKBXHWKCSA-M
XLogP10.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 510.17
H-Bond Donors ≤ 50
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

2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
CID 10410645
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride (CID 118978115) is [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride?
The InChIKey is LDGWQMRUWMSZIU-YKBXHWKCSA-M. The full InChI is InChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;/t42-;/m1./s1.
What are the key properties of [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride?
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride has a molecular weight of 670.59 g/mol, XLogP of 10.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride is sourced from PubChem (CID 118978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).