[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate

C34H68N2O3 — CID 100955044

IUPAC[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCN(C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-29-33(37)35-31-28-32-36(3)39-34(38)30-27-25-23-21-18-15-13-11-9-7-5-2/h4-32H2,1-3H3,(H,35,37)
InChIKeyVWKIELRUUQQYMH-UHFFFAOYSA-N
MW552.93 g/mol
LogP10.07
Rot. Bonds31

About [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate

[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate (PubChem CID 100955044) has the molecular formula C34H68N2O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate.

Molecular Properties

Compound Name[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate
PubChem CID100955044
Molecular FormulaC34H68N2O3
Molecular Weight552.93 g/mol
Exact Mass552.52
IUPAC Name[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCN(C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-29-33(37)35-31-28-32-36(3)39-34(38)30-27-25-23-21-18-15-13-11-9-7-5-2/h4-32H2,1-3H3,(H,35,37)
InChIKeyVWKIELRUUQQYMH-UHFFFAOYSA-N
XLogP10.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate?
The IUPAC name of [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate (CID 100955044) is [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate.
What is the SMILES notation for [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate?
The canonical SMILES for [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate is CCCCCCCCCCCCCCCC(=O)NCCCN(C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate?
The InChIKey is VWKIELRUUQQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O3/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-29-33(37)35-31-28-32-36(3)39-34(38)30-27-25-23-21-18-15-13-11-9-7-5-2/h4-32H2,1-3H3,(H,35,37).
What are the key properties of [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate?
[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate has a molecular weight of 552.93 g/mol, XLogP of 10.07, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hexadecanoylamino)propyl-methylamino] tetradecanoate is sourced from PubChem (CID 100955044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).