2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium

C44H88NO3+ — CID 71811919

IUPAC2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
SMILESCCCCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCCCO)OCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C44H88NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-43-44(42-45(3,4)38-34-33-35-39-46)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h17-20,44,46H,5-16,21-43H2,1-4H3/q+1/b19-17+,20-18+
InChIKeyQVVMPPUNVCUBAU-XPWSMXQVSA-N
MW679.19 g/mol
LogP12.92
Rot. Bonds40

About 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium

2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium (PubChem CID 71811919) has the molecular formula C44H88NO3+ and a molecular weight of 679.19 g/mol. Its IUPAC name is 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium.

Molecular Properties

Compound Name2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
PubChem CID71811919
Molecular FormulaC44H88NO3+
Molecular Weight679.19 g/mol
Exact Mass678.68
IUPAC Name2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
SMILESCCCCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCCCO)OCCCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C44H88NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-43-44(42-45(3,4)38-34-33-35-39-46)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h17-20,44,46H,5-16,21-43H2,1-4H3/q+1/b19-17+,20-18+
InChIKeyQVVMPPUNVCUBAU-XPWSMXQVSA-N
XLogP12.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.19
LogP ≤ 512.92
H-Bond Donors ≤ 51
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

2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
CID 142827904
6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
CID 59411751
2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898691
6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
CID 87466456
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium?
The IUPAC name of 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium (CID 71811919) is 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium.
What is the SMILES notation for 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium?
The canonical SMILES for 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium is CCCCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCCCO)OCCCCCCCC/C=C/CCCCCCC.
What is the InChIKey of 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium?
The InChIKey is QVVMPPUNVCUBAU-XPWSMXQVSA-N. The full InChI is InChI=1S/C44H88NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-47-43-44(42-45(3,4)38-34-33-35-39-46)48-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h17-20,44,46H,5-16,21-43H2,1-4H3/q+1/b19-17+,20-18+.
What are the key properties of 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium?
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium has a molecular weight of 679.19 g/mol, XLogP of 12.92, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium is sourced from PubChem (CID 71811919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).