1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol

C27H57NO4 — CID 87627330

IUPAC1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
SMILESCCCCCCCCC(C)(C)CCCCCCCCCOCC(O)CNCCOCCO
InChIInChI=1S/C27H57NO4/c1-4-5-6-7-11-14-17-27(2,3)18-15-12-9-8-10-13-16-21-32-25-26(30)24-28-19-22-31-23-20-29/h26,28-30H,4-25H2,1-3H3
InChIKeyHXBAOKJLYGWLPW-UHFFFAOYSA-N
MW459.76 g/mol
LogP5.86
Rot. Bonds26

About 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol

1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol (PubChem CID 87627330) has the molecular formula C27H57NO4 and a molecular weight of 459.76 g/mol. Its IUPAC name is 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
PubChem CID87627330
Molecular FormulaC27H57NO4
Molecular Weight459.76 g/mol
Exact Mass459.43
IUPAC Name1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
SMILESCCCCCCCCC(C)(C)CCCCCCCCCOCC(O)CNCCOCCO
InChIInChI=1S/C27H57NO4/c1-4-5-6-7-11-14-17-27(2,3)18-15-12-9-8-10-13-16-21-32-25-26(30)24-28-19-22-31-23-20-29/h26,28-30H,4-25H2,1-3H3
InChIKeyHXBAOKJLYGWLPW-UHFFFAOYSA-N
XLogP5.86
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol (CID 87627330) is 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol is CCCCCCCCC(C)(C)CCCCCCCCCOCC(O)CNCCOCCO.
What is the InChIKey of 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The InChIKey is HXBAOKJLYGWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO4/c1-4-5-6-7-11-14-17-27(2,3)18-15-12-9-8-10-13-16-21-32-25-26(30)24-28-19-22-31-23-20-29/h26,28-30H,4-25H2,1-3H3.
What are the key properties of 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol has a molecular weight of 459.76 g/mol, XLogP of 5.86, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 87627330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).