N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide

C30H60N2O — CID 54184014

IUPACN-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide
SMILESC=CCC(CCCC)C(N)(CC)CCCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H60N2O/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-25-29(33)32-27-22-26-30(31,8-4)28(23-7-3)24-10-6-2/h7,28H,3,5-6,8-27,31H2,1-2,4H3,(H,32,33)
InChIKeyPDVNDALYSHJIPY-UHFFFAOYSA-N
MW464.82 g/mol
LogP8.85
Rot. Bonds25

About N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide

N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide (PubChem CID 54184014) has the molecular formula C30H60N2O and a molecular weight of 464.82 g/mol. Its IUPAC name is N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide.

Molecular Properties

Compound NameN-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide
PubChem CID54184014
Molecular FormulaC30H60N2O
Molecular Weight464.82 g/mol
Exact Mass464.47
IUPAC NameN-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide
SMILESC=CCC(CCCC)C(N)(CC)CCCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H60N2O/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-25-29(33)32-27-22-26-30(31,8-4)28(23-7-3)24-10-6-2/h7,28H,3,5-6,8-27,31H2,1-2,4H3,(H,32,33)
InChIKeyPDVNDALYSHJIPY-UHFFFAOYSA-N
XLogP8.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide?
The IUPAC name of N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide (CID 54184014) is N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide.
What is the SMILES notation for N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide?
The canonical SMILES for N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide is C=CCC(CCCC)C(N)(CC)CCCNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide?
The InChIKey is PDVNDALYSHJIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-25-29(33)32-27-22-26-30(31,8-4)28(23-7-3)24-10-6-2/h7,28H,3,5-6,8-27,31H2,1-2,4H3,(H,32,33).
What are the key properties of N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide?
N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide has a molecular weight of 464.82 g/mol, XLogP of 8.85, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-ethyl-5-prop-2-enylnonyl)hexadecanamide is sourced from PubChem (CID 54184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).