1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol

C38H80N2O4 — CID 89065785

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol
SMILESCCCCCCCCCCCCC(C)C(O)CN(CCOCCOCCN)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C38H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)33-40(28-30-44-32-31-43-29-27-39)34-38(42)36(4)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,41-42H,5-34,39H2,1-4H3
InChIKeyDQJHIIWQONFPCY-UHFFFAOYSA-N
MW629.07 g/mol
LogP8.90
Rot. Bonds36

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol (PubChem CID 89065785) has the molecular formula C38H80N2O4 and a molecular weight of 629.07 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol
PubChem CID89065785
Molecular FormulaC38H80N2O4
Molecular Weight629.07 g/mol
Exact Mass628.61
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol
SMILESCCCCCCCCCCCCC(C)C(O)CN(CCOCCOCCN)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C38H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)33-40(28-30-44-32-31-43-29-27-39)34-38(42)36(4)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,41-42H,5-34,39H2,1-4H3
InChIKeyDQJHIIWQONFPCY-UHFFFAOYSA-N
XLogP8.90
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 58.90
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

1,8-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
3-Aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium
CID 25123099
2-[2-[2-[2-[8-Methyl-1-[2-(6-methylheptylamino)ethoxy]nonan-2-yl]oxyethoxy]ethoxy]ethoxy]ethanol
CID 57325113
1-[(2-Hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 58527514
1-[2-[2-[2-(2-Hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
CID 58527520
1-[2-[2-[2-[2-Hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
CID 58527528
1-[2-[2-[Bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol
CID 58527533
1-[5-[2-[2-Hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
CID 58527541
1-[2-Hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol
CID 58527548
1-[(2-Hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol
CID 58527562
1-[2-[2-Aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol
CID 58527566

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol (CID 89065785) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol is CCCCCCCCCCCCC(C)C(O)CN(CCOCCOCCN)CC(O)C(C)CCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol?
The InChIKey is DQJHIIWQONFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)33-40(28-30-44-32-31-43-29-27-39)34-38(42)36(4)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,41-42H,5-34,39H2,1-4H3.
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol?
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol has a molecular weight of 629.07 g/mol, XLogP of 8.90, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol is sourced from PubChem (CID 89065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).