16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane

C51H99N — CID 167036935

IUPAC16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCN(CCC)CCCCCCCCCC(=C)C(CCCCCCCC)CCCC(CCCC)C(CCCCC)CCCCC1
InChIInChI=1S/C51H99N/c1-7-11-14-15-22-30-39-49-42-34-43-50(38-13-9-3)51(40-26-12-8-2)41-31-25-28-36-47(5)35-27-20-19-24-33-46-52(44-10-4)45-32-23-18-16-17-21-29-37-48(49)6/h49-51H,5-46H2,1-4H3
InChIKeyCTPOHUMVBYPXEK-UHFFFAOYSA-N
MW726.36 g/mol
LogP17.78
Rot. Bonds16

About 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane

16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane (PubChem CID 167036935) has the molecular formula C51H99N and a molecular weight of 726.36 g/mol. Its IUPAC name is 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane.

Molecular Properties

Compound Name16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane
PubChem CID167036935
Molecular FormulaC51H99N
Molecular Weight726.36 g/mol
Exact Mass725.78
IUPAC Name16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCN(CCC)CCCCCCCCCC(=C)C(CCCCCCCC)CCCC(CCCC)C(CCCCC)CCCCC1
InChIInChI=1S/C51H99N/c1-7-11-14-15-22-30-39-49-42-34-43-50(38-13-9-3)51(40-26-12-8-2)41-31-25-28-36-47(5)35-27-20-19-24-33-46-52(44-10-4)45-32-23-18-16-17-21-29-37-48(49)6/h49-51H,5-46H2,1-4H3
InChIKeyCTPOHUMVBYPXEK-UHFFFAOYSA-N
XLogP17.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.36
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane?
The IUPAC name of 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane (CID 167036935) is 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane.
What is the SMILES notation for 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane?
The canonical SMILES for 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane is C=C1CCCCCCCN(CCC)CCCCCCCCCC(=C)C(CCCCCCCC)CCCC(CCCC)C(CCCCC)CCCCC1.
What is the InChIKey of 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane?
The InChIKey is CTPOHUMVBYPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N/c1-7-11-14-15-22-30-39-49-42-34-43-50(38-13-9-3)51(40-26-12-8-2)41-31-25-28-36-47(5)35-27-20-19-24-33-46-52(44-10-4)45-32-23-18-16-17-21-29-37-48(49)6/h49-51H,5-46H2,1-4H3.
What are the key properties of 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane?
16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane has a molecular weight of 726.36 g/mol, XLogP of 17.78, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane is sourced from PubChem (CID 167036935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).