1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol

C39H82N2O4 — CID 58527645

IUPAC1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C39H82N2O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38(42)35-41(30-32-45-34-33-44-31-29-40-4)36-39(43)37(3)27-25-23-21-19-16-14-12-10-8-6-2/h37-40,42-43H,5-36H2,1-4H3
InChIKeyUGMAVUFDEXBYHK-UHFFFAOYSA-N
MW643.10 g/mol
LogP9.30
Rot. Bonds38

About 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol

1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol (PubChem CID 58527645) has the molecular formula C39H82N2O4 and a molecular weight of 643.10 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol
PubChem CID58527645
Molecular FormulaC39H82N2O4
Molecular Weight643.10 g/mol
Exact Mass642.63
IUPAC Name1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C39H82N2O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38(42)35-41(30-32-45-34-33-44-31-29-40-4)36-39(43)37(3)27-25-23-21-19-16-14-12-10-8-6-2/h37-40,42-43H,5-36H2,1-4H3
InChIKeyUGMAVUFDEXBYHK-UHFFFAOYSA-N
XLogP9.30
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethylamino)-3-[10-(2-ethylhexyloxy)decyloxy]-2-propanol
CID 9865904
3,7,11-Trimethyl-1-(3-morpholin-4-ylpropylamino)dodecane-2,3-diol
CID 13933164
1-(2-Hydroxyethylamino)-3-(10-methylhexadecyloxy)-2-propanol
CID 18980513
1-(2-Hydroxyethylamino)-3-(11-methylhexadecoxy)propan-2-ol
CID 18980519
1-(2-Hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol
CID 18980523
1,8-Bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol
CID 23558080
1,9-Bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol
CID 23558081
1-[2-(2-Hydroxy-ethylamino)-ethoxy]-6-propyl-nonan-2-ol
CID 25023068
3-Aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium
CID 25123099
1-[2-[2-(2-Aminoethoxy)ethoxy]ethylamino]tetradecan-2-ol
CID 46199805
1-[2-[2-(2-Aminoethoxy)ethoxy]ethylamino]hexadecan-2-ol
CID 46200123
2-[2-[2-[2-[8-Methyl-1-[2-(6-methylheptylamino)ethoxy]nonan-2-yl]oxyethoxy]ethoxy]ethoxy]ethanol
CID 57325113

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol?
The IUPAC name of 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol (CID 58527645) is 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol.
What is the SMILES notation for 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol?
The canonical SMILES for 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC.
What is the InChIKey of 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol?
The InChIKey is UGMAVUFDEXBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82N2O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38(42)35-41(30-32-45-34-33-44-31-29-40-4)36-39(43)37(3)27-25-23-21-19-16-14-12-10-8-6-2/h37-40,42-43H,5-36H2,1-4H3.
What are the key properties of 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol?
1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol has a molecular weight of 643.10 g/mol, XLogP of 9.30, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol is sourced from PubChem (CID 58527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).