N-(4-ethenylheptan-4-yl)octadecan-1-amine

C27H55N — CID 57270748

IUPACN-(4-ethenylheptan-4-yl)octadecan-1-amine
SMILESC=CC(CCC)(CCC)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H55N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-28-27(8-4,24-6-2)25-7-3/h8,28H,4-7,9-26H2,1-3H3
InChIKeyGPJOELQGXLYALN-UHFFFAOYSA-N
MW393.74 g/mol
LogP9.36
Rot. Bonds23

About N-(4-ethenylheptan-4-yl)octadecan-1-amine

N-(4-ethenylheptan-4-yl)octadecan-1-amine (PubChem CID 57270748) has the molecular formula C27H55N and a molecular weight of 393.74 g/mol. Its IUPAC name is N-(4-ethenylheptan-4-yl)octadecan-1-amine.

Molecular Properties

Compound NameN-(4-ethenylheptan-4-yl)octadecan-1-amine
PubChem CID57270748
Molecular FormulaC27H55N
Molecular Weight393.74 g/mol
Exact Mass393.43
IUPAC NameN-(4-ethenylheptan-4-yl)octadecan-1-amine
SMILESC=CC(CCC)(CCC)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H55N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-28-27(8-4,24-6-2)25-7-3/h8,28H,4-7,9-26H2,1-3H3
InChIKeyGPJOELQGXLYALN-UHFFFAOYSA-N
XLogP9.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.74
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethenylheptan-4-yl)octadecan-1-amine?
The IUPAC name of N-(4-ethenylheptan-4-yl)octadecan-1-amine (CID 57270748) is N-(4-ethenylheptan-4-yl)octadecan-1-amine.
What is the SMILES notation for N-(4-ethenylheptan-4-yl)octadecan-1-amine?
The canonical SMILES for N-(4-ethenylheptan-4-yl)octadecan-1-amine is C=CC(CCC)(CCC)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(4-ethenylheptan-4-yl)octadecan-1-amine?
The InChIKey is GPJOELQGXLYALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-28-27(8-4,24-6-2)25-7-3/h8,28H,4-7,9-26H2,1-3H3.
What are the key properties of N-(4-ethenylheptan-4-yl)octadecan-1-amine?
N-(4-ethenylheptan-4-yl)octadecan-1-amine has a molecular weight of 393.74 g/mol, XLogP of 9.36, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenylheptan-4-yl)octadecan-1-amine is sourced from PubChem (CID 57270748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).