N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine

C26H49NO — CID 142260240

IUPACN-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1
InChIInChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-26-22-20-25(21-23-26)27-4-2/h20,22-23,25,27H,3-19,21,24H2,1-2H3
InChIKeyVOKMWJZJXVPXRJ-UHFFFAOYSA-N
MW391.68 g/mol
LogP8.09
Rot. Bonds20

About N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine

N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine (PubChem CID 142260240) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
PubChem CID142260240
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC NameN-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1
InChIInChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-26-22-20-25(21-23-26)27-4-2/h20,22-23,25,27H,3-19,21,24H2,1-2H3
InChIKeyVOKMWJZJXVPXRJ-UHFFFAOYSA-N
XLogP8.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine (CID 142260240) is N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine is CCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1.
What is the InChIKey of N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The InChIKey is VOKMWJZJXVPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-26-22-20-25(21-23-26)27-4-2/h20,22-23,25,27H,3-19,21,24H2,1-2H3.
What are the key properties of N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine has a molecular weight of 391.68 g/mol, XLogP of 8.09, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142260240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).