16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane

C59H115N — CID 167036833

IUPAC16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CCC(CCCCC)C(CCCC)CCCC(CCCCCCCC)CC1
InChIInChI=1S/C59H115N/c1-8-13-17-19-25-32-39-56-41-36-44-58(42-16-11-4)59(43-29-15-10-3)50-49-57(40-33-26-20-18-14-9-2)48-46-55(7)38-31-24-22-28-35-53-60(51-12-5)52-34-27-21-23-30-37-54(6)45-47-56/h56-59H,6-53H2,1-5H3
InChIKeyGZTWWBCKLMCRDI-UHFFFAOYSA-N
MW838.58 g/mol
LogP20.75
Rot. Bonds23

About 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane

16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane (PubChem CID 167036833) has the molecular formula C59H115N and a molecular weight of 838.58 g/mol. Its IUPAC name is 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane.

Molecular Properties

Compound Name16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane
PubChem CID167036833
Molecular FormulaC59H115N
Molecular Weight838.58 g/mol
Exact Mass837.90
IUPAC Name16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CCC(CCCCC)C(CCCC)CCCC(CCCCCCCC)CC1
InChIInChI=1S/C59H115N/c1-8-13-17-19-25-32-39-56-41-36-44-58(42-16-11-4)59(43-29-15-10-3)50-49-57(40-33-26-20-18-14-9-2)48-46-55(7)38-31-24-22-28-35-53-60(51-12-5)52-34-27-21-23-30-37-54(6)45-47-56/h56-59H,6-53H2,1-5H3
InChIKeyGZTWWBCKLMCRDI-UHFFFAOYSA-N
XLogP20.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.58
LogP ≤ 520.75
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-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane?
The IUPAC name of 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane (CID 167036833) is 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane.
What is the SMILES notation for 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane?
The canonical SMILES for 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane is C=C1CCCCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CCC(CCCCC)C(CCCC)CCCC(CCCCCCCC)CC1.
What is the InChIKey of 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane?
The InChIKey is GZTWWBCKLMCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H115N/c1-8-13-17-19-25-32-39-56-41-36-44-58(42-16-11-4)59(43-29-15-10-3)50-49-57(40-33-26-20-18-14-9-2)48-46-55(7)38-31-24-22-28-35-53-60(51-12-5)52-34-27-21-23-30-37-54(6)45-47-56/h56-59H,6-53H2,1-5H3.
What are the key properties of 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane?
16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane has a molecular weight of 838.58 g/mol, XLogP of 20.75, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane is sourced from PubChem (CID 167036833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).