4-(2-tetradecoxyethyl)hexadecane-1,3-diamine

C32H68N2O — CID 21219926

IUPAC4-(2-tetradecoxyethyl)hexadecane-1,3-diamine
SMILESCCCCCCCCCCCCCCOCCC(CCCCCCCCCCCC)C(N)CCN
InChIInChI=1S/C32H68N2O/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-30-27-31(32(34)26-28-33)25-23-21-19-17-14-12-10-8-6-4-2/h31-32H,3-30,33-34H2,1-2H3
InChIKeyPYIZUYSEFFCAJN-UHFFFAOYSA-N
MW496.91 g/mol
LogP9.70
Rot. Bonds30

About 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine

4-(2-tetradecoxyethyl)hexadecane-1,3-diamine (PubChem CID 21219926) has the molecular formula C32H68N2O and a molecular weight of 496.91 g/mol. Its IUPAC name is 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine.

Molecular Properties

Compound Name4-(2-tetradecoxyethyl)hexadecane-1,3-diamine
PubChem CID21219926
Molecular FormulaC32H68N2O
Molecular Weight496.91 g/mol
Exact Mass496.53
IUPAC Name4-(2-tetradecoxyethyl)hexadecane-1,3-diamine
SMILESCCCCCCCCCCCCCCOCCC(CCCCCCCCCCCC)C(N)CCN
InChIInChI=1S/C32H68N2O/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-30-27-31(32(34)26-28-33)25-23-21-19-17-14-12-10-8-6-4-2/h31-32H,3-30,33-34H2,1-2H3
InChIKeyPYIZUYSEFFCAJN-UHFFFAOYSA-N
XLogP9.70
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 59.70
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 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine?
The IUPAC name of 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine (CID 21219926) is 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine.
What is the SMILES notation for 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine?
The canonical SMILES for 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine is CCCCCCCCCCCCCCOCCC(CCCCCCCCCCCC)C(N)CCN.
What is the InChIKey of 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine?
The InChIKey is PYIZUYSEFFCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-30-27-31(32(34)26-28-33)25-23-21-19-17-14-12-10-8-6-4-2/h31-32H,3-30,33-34H2,1-2H3.
What are the key properties of 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine?
4-(2-tetradecoxyethyl)hexadecane-1,3-diamine has a molecular weight of 496.91 g/mol, XLogP of 9.70, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tetradecoxyethyl)hexadecane-1,3-diamine is sourced from PubChem (CID 21219926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).