azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine

C30H64N2O — CID 142260239

IUPACazane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
SMILESCC.CC.CCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1.N
InChIInChI=1S/C26H49NO.2C2H6.H3N/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;2*1-2;/h20,22-23,25,27H,3-19,21,24H2,1-2H3;2*1-2H3;1H3
InChIKeyFRYRZGFUFCWFND-UHFFFAOYSA-N
MW468.86 g/mol
LogP10.30
Rot. Bonds20

About azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine

azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine (PubChem CID 142260239) has the molecular formula C30H64N2O and a molecular weight of 468.86 g/mol. Its IUPAC name is azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Nameazane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
PubChem CID142260239
Molecular FormulaC30H64N2O
Molecular Weight468.86 g/mol
Exact Mass468.50
IUPAC Nameazane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
SMILESCC.CC.CCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1.N
InChIInChI=1S/C26H49NO.2C2H6.H3N/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;2*1-2;/h20,22-23,25,27H,3-19,21,24H2,1-2H3;2*1-2H3;1H3
InChIKeyFRYRZGFUFCWFND-UHFFFAOYSA-N
XLogP10.30
TPSA56.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 510.30
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 azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine (CID 142260239) is azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine is CC.CC.CCCCCCCCCCCCCCCCCCOC1=CCC(NCC)C=C1.N.
What is the InChIKey of azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
The InChIKey is FRYRZGFUFCWFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO.2C2H6.H3N/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;2*1-2;/h20,22-23,25,27H,3-19,21,24H2,1-2H3;2*1-2H3;1H3.
What are the key properties of azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine?
azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine has a molecular weight of 468.86 g/mol, XLogP of 10.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142260239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).