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

C74H152NO6+ — CID 23451670

IUPACethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium
SMILESCCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC
InChIInChI=1S/C74H152NO6/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/q+1
InChIKeyWKABQAAWXJUQIM-UHFFFAOYSA-N
MW1152.03 g/mol
LogP21.82
Rot. Bonds70

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

ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium (PubChem CID 23451670) has the molecular formula C74H152NO6+ and a molecular weight of 1152.03 g/mol. Its IUPAC name is ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium.

Molecular Properties

Compound Nameethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium
PubChem CID23451670
Molecular FormulaC74H152NO6+
Molecular Weight1152.03 g/mol
Exact Mass1151.16
IUPAC Nameethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium
SMILESCCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC
InChIInChI=1S/C74H152NO6/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/q+1
InChIKeyWKABQAAWXJUQIM-UHFFFAOYSA-N
XLogP21.82
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.03
LogP ≤ 521.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium?
The IUPAC name of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium (CID 23451670) is ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium.
What is the SMILES notation for ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium?
The canonical SMILES for ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium is CCCCCCCCCCCCC(O)C(CCC[N+](CC)(CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCC)CCOCCCCC.
What is the InChIKey of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium?
The InChIKey is WKABQAAWXJUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H152NO6/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/q+1.
What are the key properties of ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium?
ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium has a molecular weight of 1152.03 g/mol, XLogP of 21.82, 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 is sourced from PubChem (CID 23451670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).