ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride

C74H152ClNO6 — CID 23451669

IUPACethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride
SMILESCCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC.[Cl-]
InChIInChI=1S/C74H152NO6.ClH/c1-8-15-21-24-27-30-33-36-39-42-54-72(76)69(57-66-79-63-45-18-11-4)51-48-60-75(14-7,61-49-52-70(58-67-80-64-46-19-12-5)73(77)55-43-40-37-34-31-28-25-22-16-9-2)62-50-53-71(59-68-81-65-47-20-13-6)74(78)56-44-41-38-35-32-29-26-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1
InChIKeyLBZDMKBGBOSDNU-UHFFFAOYSA-M
MW1187.48 g/mol
LogP18.82
Rot. Bonds70

About ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride

ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride (PubChem CID 23451669) has the molecular formula C74H152ClNO6 and a molecular weight of 1187.48 g/mol. Its IUPAC name is ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride.

Molecular Properties

Compound Nameethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride
PubChem CID23451669
Molecular FormulaC74H152ClNO6
Molecular Weight1187.48 g/mol
Exact Mass1186.13
IUPAC Nameethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride
SMILESCCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC.[Cl-]
InChIInChI=1S/C74H152NO6.ClH/c1-8-15-21-24-27-30-33-36-39-42-54-72(76)69(57-66-79-63-45-18-11-4)51-48-60-75(14-7,61-49-52-70(58-67-80-64-46-19-12-5)73(77)55-43-40-37-34-31-28-25-22-16-9-2)62-50-53-71(59-68-81-65-47-20-13-6)74(78)56-44-41-38-35-32-29-26-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1
InChIKeyLBZDMKBGBOSDNU-UHFFFAOYSA-M
XLogP18.82
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.48
LogP ≤ 518.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
CID 23451655
ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
CID 159783957
22-butoxydocosan-2-ol
CID 88608244
1-(5,6-dihydroxydecoxy)decane-5,6-diol
CID 91000275
5-butylundecan-6-ol
CID 89253058
7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
CID 88834941
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
11-octadecylicosane-1,10,20-triol
CID 174674177
2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
CID 88506808
7-ethylpentadecan-8-ol
CID 91407819
6-ethyloctadecan-7-ol
CID 22321194

Frequently Asked Questions

What is the IUPAC name of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride?
The IUPAC name of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride (CID 23451669) is ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride.
What is the SMILES notation for ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride?
The canonical SMILES for ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride is CCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC.[Cl-].
What is the InChIKey of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride?
The InChIKey is LBZDMKBGBOSDNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C74H152NO6.ClH/c1-8-15-21-24-27-30-33-36-39-42-54-72(76)69(57-66-79-63-45-18-11-4)51-48-60-75(14-7,61-49-52-70(58-67-80-64-46-19-12-5)73(77)55-43-40-37-34-31-28-25-22-16-9-2)62-50-53-71(59-68-81-65-47-20-13-6)74(78)56-44-41-38-35-32-29-26-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1.
What are the key properties of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride?
ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride has a molecular weight of 1187.48 g/mol, XLogP of 18.82, 70 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride is sourced from PubChem (CID 23451669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).