[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride

C37H77ClN2O5 — CID 87172451

IUPAC[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(O)OCCN(CCOC(O)CCCCCCCCCCCCC)C(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C37H77N2O5.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(41)43-32-30-38(35(40)34-39(3,4)5)31-33-44-37(42)29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37,41-42H,6-34H2,1-5H3;1H/q+1;/p-1
InChIKeyWGFPXXIDFIYPPR-UHFFFAOYSA-M
MW665.49 g/mol
LogP5.60
Rot. Bonds34

About [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride

[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 87172451) has the molecular formula C37H77ClN2O5 and a molecular weight of 665.49 g/mol. Its IUPAC name is [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride
PubChem CID87172451
Molecular FormulaC37H77ClN2O5
Molecular Weight665.49 g/mol
Exact Mass664.55
IUPAC Name[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(O)OCCN(CCOC(O)CCCCCCCCCCCCC)C(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C37H77N2O5.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(41)43-32-30-38(35(40)34-39(3,4)5)31-33-44-37(42)29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37,41-42H,6-34H2,1-5H3;1H/q+1;/p-1
InChIKeyWGFPXXIDFIYPPR-UHFFFAOYSA-M
XLogP5.60
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S)-2-hydroxytetracosanoate
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[2-[2-hydroxyethyl(1-hydroxyhexadecan-2-yl)amino]-2-oxoethyl]-trimethylazanium
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1-(2-heptadecoxyethoxy)hexadecan-1-ol
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CID 156561381
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
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ethyl 2-hydroxyheptanoate
CID 12743783
1-undecoxybutan-1-ol
CID 139971924
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
1-butoxyoctane-1,8-diol
CID 87774765
N,N-didodecyl-2-hydroxyoctadecanamide
CID 175541857

Frequently Asked Questions

What is the IUPAC name of [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride (CID 87172451) is [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride is CCCCCCCCCCCCCC(O)OCCN(CCOC(O)CCCCCCCCCCCCC)C(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is WGFPXXIDFIYPPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H77N2O5.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(41)43-32-30-38(35(40)34-39(3,4)5)31-33-44-37(42)29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37,41-42H,6-34H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride?
[2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 665.49 g/mol, XLogP of 5.60, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[2-(1-hydroxytetradecoxy)ethyl]amino]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 87172451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).