1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol

C37H78N2O4 — CID 58527548

IUPAC1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C37H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)34-39(28-30-43-32-31-42-29-27-38-4)33-36(40)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,40-41H,5-34H2,1-4H3
InChIKeyXZPLGFADPABJPM-UHFFFAOYSA-N
MW615.04 g/mol
LogP8.52
Rot. Bonds36

About 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol

1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol (PubChem CID 58527548) has the molecular formula C37H78N2O4 and a molecular weight of 615.04 g/mol. Its IUPAC name is 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol
PubChem CID58527548
Molecular FormulaC37H78N2O4
Molecular Weight615.04 g/mol
Exact Mass614.60
IUPAC Name1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C37H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)34-39(28-30-43-32-31-42-29-27-38-4)33-36(40)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,40-41H,5-34H2,1-4H3
InChIKeyXZPLGFADPABJPM-UHFFFAOYSA-N
XLogP8.52
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 58.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol?
The IUPAC name of 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol (CID 58527548) is 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol.
What is the SMILES notation for 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol?
The canonical SMILES for 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol is CCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol?
The InChIKey is XZPLGFADPABJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-35(3)37(41)34-39(28-30-43-32-31-42-29-27-38-4)33-36(40)26-24-22-20-18-16-14-12-10-8-6-2/h35-38,40-41H,5-34H2,1-4H3.
What are the key properties of 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol?
1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol has a molecular weight of 615.04 g/mol, XLogP of 8.52, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol is sourced from PubChem (CID 58527548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).