N-docosa-1,3-dienyldocos-3-en-1-imine

C44H83N — CID 57025841

IUPACN-docosa-1,3-dienyldocos-3-en-1-imine
SMILESCCCCCCCCCCCCCCCCCCC=CC=C/N=C/CC=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-41,43-44H,3-36,42H2,1-2H3/b39-37?,40-38?,43-41?,45-44+
InChIKeyQWDNRIMHSIAELE-PBDTXOLLSA-N
MW626.16 g/mol
LogP16.38
Rot. Bonds38

About N-docosa-1,3-dienyldocos-3-en-1-imine

N-docosa-1,3-dienyldocos-3-en-1-imine (PubChem CID 57025841) has the molecular formula C44H83N and a molecular weight of 626.16 g/mol. Its IUPAC name is N-docosa-1,3-dienyldocos-3-en-1-imine.

Molecular Properties

Compound NameN-docosa-1,3-dienyldocos-3-en-1-imine
PubChem CID57025841
Molecular FormulaC44H83N
Molecular Weight626.16 g/mol
Exact Mass625.65
IUPAC NameN-docosa-1,3-dienyldocos-3-en-1-imine
SMILESCCCCCCCCCCCCCCCCCCC=CC=C/N=C/CC=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-41,43-44H,3-36,42H2,1-2H3/b39-37?,40-38?,43-41?,45-44+
InChIKeyQWDNRIMHSIAELE-PBDTXOLLSA-N
XLogP16.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.16
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-docosa-1,3-dienyldocos-3-en-1-imine?
The IUPAC name of N-docosa-1,3-dienyldocos-3-en-1-imine (CID 57025841) is N-docosa-1,3-dienyldocos-3-en-1-imine.
What is the SMILES notation for N-docosa-1,3-dienyldocos-3-en-1-imine?
The canonical SMILES for N-docosa-1,3-dienyldocos-3-en-1-imine is CCCCCCCCCCCCCCCCCCC=CC=C/N=C/CC=CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-docosa-1,3-dienyldocos-3-en-1-imine?
The InChIKey is QWDNRIMHSIAELE-PBDTXOLLSA-N. The full InChI is InChI=1S/C44H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-41,43-44H,3-36,42H2,1-2H3/b39-37?,40-38?,43-41?,45-44+.
What are the key properties of N-docosa-1,3-dienyldocos-3-en-1-imine?
N-docosa-1,3-dienyldocos-3-en-1-imine has a molecular weight of 626.16 g/mol, XLogP of 16.38, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-docosa-1,3-dienyldocos-3-en-1-imine is sourced from PubChem (CID 57025841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).