1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol

C28H60N2O5 — CID 89065782

IUPAC1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCC(C)C(O)CN(CCOCCOCCNCC(O)CC)CC(O)CC
InChIInChI=1S/C28H60N2O5/c1-5-8-9-10-11-12-13-14-15-25(4)28(33)24-30(23-27(32)7-3)17-19-35-21-20-34-18-16-29-22-26(31)6-2/h25-29,31-33H,5-24H2,1-4H3
InChIKeyXUFMMPGHDPZNNU-UHFFFAOYSA-N
MW504.80 g/mol
LogP3.98
Rot. Bonds27

About 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol

1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol (PubChem CID 89065782) has the molecular formula C28H60N2O5 and a molecular weight of 504.80 g/mol. Its IUPAC name is 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol
PubChem CID89065782
Molecular FormulaC28H60N2O5
Molecular Weight504.80 g/mol
Exact Mass504.45
IUPAC Name1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCC(C)C(O)CN(CCOCCOCCNCC(O)CC)CC(O)CC
InChIInChI=1S/C28H60N2O5/c1-5-8-9-10-11-12-13-14-15-25(4)28(33)24-30(23-27(32)7-3)17-19-35-21-20-34-18-16-29-22-26(31)6-2/h25-29,31-33H,5-24H2,1-4H3
InChIKeyXUFMMPGHDPZNNU-UHFFFAOYSA-N
XLogP3.98
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.80
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol
CID 22321191
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-(2-Dodecylmorpholin-2-yl)ethanol
CID 19898341
1,8-Bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol
CID 23558080
1-[2-(2-Hydroxy-ethylamino)-ethoxy]-6-propyl-nonan-2-ol
CID 25023068
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-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol?
The IUPAC name of 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol (CID 89065782) is 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol.
What is the SMILES notation for 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol?
The canonical SMILES for 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol is CCCCCCCCCCC(C)C(O)CN(CCOCCOCCNCC(O)CC)CC(O)CC.
What is the InChIKey of 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol?
The InChIKey is XUFMMPGHDPZNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O5/c1-5-8-9-10-11-12-13-14-15-25(4)28(33)24-30(23-27(32)7-3)17-19-35-21-20-34-18-16-29-22-26(31)6-2/h25-29,31-33H,5-24H2,1-4H3.
What are the key properties of 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol?
1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol has a molecular weight of 504.80 g/mol, XLogP of 3.98, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol is sourced from PubChem (CID 89065782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).