3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine

C27H50N2 — CID 88610262

IUPAC3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine
SMILESC=CCC(C/C=N/CCCCC/N=C/CC(CC=C)CCCCC)CCCCC
InChIInChI=1S/C27H50N2/c1-5-9-12-18-26(16-7-3)20-24-28-22-14-11-15-23-29-25-21-27(17-8-4)19-13-10-6-2/h7-8,24-27H,3-6,9-23H2,1-2H3/b28-24+,29-25+
InChIKeyUFEBATMNNXXYES-NLLYGJECSA-N
MW402.71 g/mol
LogP8.62
Rot. Bonds22

About 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine

3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine (PubChem CID 88610262) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine.

Molecular Properties

Compound Name3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine
PubChem CID88610262
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine
SMILESC=CCC(C/C=N/CCCCC/N=C/CC(CC=C)CCCCC)CCCCC
InChIInChI=1S/C27H50N2/c1-5-9-12-18-26(16-7-3)20-24-28-22-14-11-15-23-29-25-21-27(17-8-4)19-13-10-6-2/h7-8,24-27H,3-6,9-23H2,1-2H3/b28-24+,29-25+
InChIKeyUFEBATMNNXXYES-NLLYGJECSA-N
XLogP8.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine?
The IUPAC name of 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine (CID 88610262) is 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine.
What is the SMILES notation for 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine?
The canonical SMILES for 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine is C=CCC(C/C=N/CCCCC/N=C/CC(CC=C)CCCCC)CCCCC.
What is the InChIKey of 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine?
The InChIKey is UFEBATMNNXXYES-NLLYGJECSA-N. The full InChI is InChI=1S/C27H50N2/c1-5-9-12-18-26(16-7-3)20-24-28-22-14-11-15-23-29-25-21-27(17-8-4)19-13-10-6-2/h7-8,24-27H,3-6,9-23H2,1-2H3/b28-24+,29-25+.
What are the key properties of 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine?
3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine has a molecular weight of 402.71 g/mol, XLogP of 8.62, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-N-[5-(3-prop-2-enyloctylideneamino)pentyl]octan-1-imine is sourced from PubChem (CID 88610262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).