16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine

C50H99N — CID 123576173

IUPAC16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine
SMILES[H]/N=C(/CCCC=C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C(C)CCCCCCC(C)CC
InChIInChI=1S/C50H99N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-37-43-49(44-38-32-30-28-26-24-22-20-18-16-14-12-10-7-2)45-39-40-46-50(51)48(5)42-36-34-33-35-41-47(4)8-3/h45,47-48,51H,6-44,46H2,1-5H3/b51-50-
InChIKeyGMZAMZUYEJAAOK-NRLHQGGNSA-N
MW714.35 g/mol
LogP18.87
Rot. Bonds43

About 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine

16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine (PubChem CID 123576173) has the molecular formula C50H99N and a molecular weight of 714.35 g/mol. Its IUPAC name is 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine.

Molecular Properties

Compound Name16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine
PubChem CID123576173
Molecular FormulaC50H99N
Molecular Weight714.35 g/mol
Exact Mass713.78
IUPAC Name16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine
SMILES[H]/N=C(/CCCC=C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C(C)CCCCCCC(C)CC
InChIInChI=1S/C50H99N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-37-43-49(44-38-32-30-28-26-24-22-20-18-16-14-12-10-7-2)45-39-40-46-50(51)48(5)42-36-34-33-35-41-47(4)8-3/h45,47-48,51H,6-44,46H2,1-5H3/b51-50-
InChIKeyGMZAMZUYEJAAOK-NRLHQGGNSA-N
XLogP18.87
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.35
LogP ≤ 518.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

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(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine
CID 123491631
(E)-6-fluoro-3-(2-methylpropyl)-5-propylnon-6-en-2-imine
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CID 58149349
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378
(9Z,30Z)-19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 88658812
4-(2-Ethylbut-1-enyl)cyclohexan-1-imine
CID 89040033
(2S)-1-cyclohex-3-en-1-yl-2-methylbutan-1-imine
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4-(2-Methyl-5-prop-1-en-2-ylcyclopenten-1-yl)butan-2-imine
CID 89084617

Frequently Asked Questions

What is the IUPAC name of 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine?
The IUPAC name of 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine (CID 123576173) is 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine.
What is the SMILES notation for 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine?
The canonical SMILES for 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine is [H]/N=C(/CCCC=C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C(C)CCCCCCC(C)CC.
What is the InChIKey of 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine?
The InChIKey is GMZAMZUYEJAAOK-NRLHQGGNSA-N. The full InChI is InChI=1S/C50H99N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-37-43-49(44-38-32-30-28-26-24-22-20-18-16-14-12-10-7-2)45-39-40-46-50(51)48(5)42-36-34-33-35-41-47(4)8-3/h45,47-48,51H,6-44,46H2,1-5H3/b51-50-.
What are the key properties of 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine?
16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine has a molecular weight of 714.35 g/mol, XLogP of 18.87, 43 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hexadecyl-3,10-dimethyldotriacont-15-en-11-imine is sourced from PubChem (CID 123576173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).