6-(2-tetradecyloctadecoxy)hexane-1,3-diamine

C38H80N2O — CID 57150964

IUPAC6-(2-tetradecyloctadecoxy)hexane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCCCC(N)CCN
InChIInChI=1S/C38H80N2O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-37(36-41-35-29-32-38(40)33-34-39)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,39-40H2,1-2H3
InChIKeyWUROOLWSKKLINI-UHFFFAOYSA-N
MW581.07 g/mol
LogP12.04
Rot. Bonds36

About 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine

6-(2-tetradecyloctadecoxy)hexane-1,3-diamine (PubChem CID 57150964) has the molecular formula C38H80N2O and a molecular weight of 581.07 g/mol. Its IUPAC name is 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine.

Molecular Properties

Compound Name6-(2-tetradecyloctadecoxy)hexane-1,3-diamine
PubChem CID57150964
Molecular FormulaC38H80N2O
Molecular Weight581.07 g/mol
Exact Mass580.63
IUPAC Name6-(2-tetradecyloctadecoxy)hexane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCCCC(N)CCN
InChIInChI=1S/C38H80N2O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-37(36-41-35-29-32-38(40)33-34-39)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,39-40H2,1-2H3
InChIKeyWUROOLWSKKLINI-UHFFFAOYSA-N
XLogP12.04
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine?
The IUPAC name of 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine (CID 57150964) is 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine.
What is the SMILES notation for 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine?
The canonical SMILES for 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCCCC(N)CCN.
What is the InChIKey of 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine?
The InChIKey is WUROOLWSKKLINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-37(36-41-35-29-32-38(40)33-34-39)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,39-40H2,1-2H3.
What are the key properties of 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine?
6-(2-tetradecyloctadecoxy)hexane-1,3-diamine has a molecular weight of 581.07 g/mol, XLogP of 12.04, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tetradecyloctadecoxy)hexane-1,3-diamine is sourced from PubChem (CID 57150964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).