1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

C39H83N3O3 — CID 58527570

IUPAC1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCCCNCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C39H83N3O3/c1-5-8-10-12-14-16-17-19-21-24-28-38(44)34-42(32-26-22-25-29-40-30-31-41-33-37(43)7-3)35-39(45)36(4)27-23-20-18-15-13-11-9-6-2/h36-41,43-45H,5-35H2,1-4H3
InChIKeySQWZITZOKKXXAF-UHFFFAOYSA-N
MW642.11 g/mol
LogP8.61
Rot. Bonds37

About 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (PubChem CID 58527570) has the molecular formula C39H83N3O3 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.

Molecular Properties

Compound Name1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
PubChem CID58527570
Molecular FormulaC39H83N3O3
Molecular Weight642.11 g/mol
Exact Mass641.64
IUPAC Name1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCCCNCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C39H83N3O3/c1-5-8-10-12-14-16-17-19-21-24-28-38(44)34-42(32-26-22-25-29-40-30-31-41-33-37(43)7-3)35-39(45)36(4)27-23-20-18-15-13-11-9-6-2/h36-41,43-45H,5-35H2,1-4H3
InChIKeySQWZITZOKKXXAF-UHFFFAOYSA-N
XLogP8.61
TPSA87.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 58.61
H-Bond Donors ≤ 55
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-[bis[2-[(2-hydroxy-3-methyltridecyl)-(2-hydroxytetradecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]tetradecan-2-ol;1-[2-[2-(2-hydroxybutylamino)ethyl-[2-[(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol;1-[2-hydroxybutyl-[2-[2-[(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[(2-hydroxy-3-methyltridecyl)-(2-hydroxytetradecyl)amino]ethyl]amino]ethyl]amino]tetradecan-2-ol;methane
CID 159765487
1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethylamino]hexadecan-2-ol;1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol;1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol;1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]hexadecan-2-ol
CID 157389118
1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxytridecyl)amino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol;methane
CID 162252393
1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
CID 58527621
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol
CID 89065845
1-(octadecylamino)butan-2-ol
CID 174541083
1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane
CID 158596842
1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol
CID 58527562
1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The IUPAC name of 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (CID 58527570) is 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.
What is the SMILES notation for 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The canonical SMILES for 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCCCCNCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The InChIKey is SQWZITZOKKXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H83N3O3/c1-5-8-10-12-14-16-17-19-21-24-28-38(44)34-42(32-26-22-25-29-40-30-31-41-33-37(43)7-3)35-39(45)36(4)27-23-20-18-15-13-11-9-6-2/h36-41,43-45H,5-35H2,1-4H3.
What are the key properties of 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol has a molecular weight of 642.11 g/mol, XLogP of 8.61, 37 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is sourced from PubChem (CID 58527570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).