16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane

C47H91N — CID 167036827

IUPAC16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCCCC(C)C(CCCC)CCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCC1
InChIInChI=1S/C47H91N/c1-7-10-12-13-21-26-34-46-35-28-37-47(36-11-8-2)45(6)33-25-20-16-14-15-18-23-30-43(4)32-29-42-48(40-9-3)41-27-22-17-19-24-31-44(5)38-39-46/h45-47H,4-5,7-42H2,1-3,6H3
InChIKeyUREGSBZKAJXZBU-UHFFFAOYSA-N
MW670.25 g/mol
LogP16.22
Rot. Bonds12

About 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane

16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane (PubChem CID 167036827) has the molecular formula C47H91N and a molecular weight of 670.25 g/mol. Its IUPAC name is 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane.

Molecular Properties

Compound Name16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane
PubChem CID167036827
Molecular FormulaC47H91N
Molecular Weight670.25 g/mol
Exact Mass669.72
IUPAC Name16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane
SMILESC=C1CCCCCCCCCC(C)C(CCCC)CCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCC1
InChIInChI=1S/C47H91N/c1-7-10-12-13-21-26-34-46-35-28-37-47(36-11-8-2)45(6)33-25-20-16-14-15-18-23-30-43(4)32-29-42-48(40-9-3)41-27-22-17-19-24-31-44(5)38-39-46/h45-47H,4-5,7-42H2,1-3,6H3
InChIKeyUREGSBZKAJXZBU-UHFFFAOYSA-N
XLogP16.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.25
LogP ≤ 516.22
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-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane?
The IUPAC name of 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane (CID 167036827) is 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane.
What is the SMILES notation for 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane?
The canonical SMILES for 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane is C=C1CCCCCCCCCC(C)C(CCCC)CCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCC1.
What is the InChIKey of 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane?
The InChIKey is UREGSBZKAJXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N/c1-7-10-12-13-21-26-34-46-35-28-37-47(36-11-8-2)45(6)33-25-20-16-14-15-18-23-30-43(4)32-29-42-48(40-9-3)41-27-22-17-19-24-31-44(5)38-39-46/h45-47H,4-5,7-42H2,1-3,6H3.
What are the key properties of 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane?
16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane has a molecular weight of 670.25 g/mol, XLogP of 16.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane is sourced from PubChem (CID 167036827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).