N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine

C56H115N — CID 177291633

IUPACN-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCCCC
InChIInChI=1S/C56H115N/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-55(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)48-41-42-49-56(57-52-12-9-3)51-50-54(6)45-43-44-53(4)5/h53-57H,7-52H2,1-6H3
InChIKeyYZJDFFSLFDGDGK-UHFFFAOYSA-N
MW802.54 g/mol
LogP20.47
Rot. Bonds50

About N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine

N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine (PubChem CID 177291633) has the molecular formula C56H115N and a molecular weight of 802.54 g/mol. Its IUPAC name is N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine.

Molecular Properties

Compound NameN-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine
PubChem CID177291633
Molecular FormulaC56H115N
Molecular Weight802.54 g/mol
Exact Mass801.90
IUPAC NameN-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCCCC
InChIInChI=1S/C56H115N/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-55(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)48-41-42-49-56(57-52-12-9-3)51-50-54(6)45-43-44-53(4)5/h53-57H,7-52H2,1-6H3
InChIKeyYZJDFFSLFDGDGK-UHFFFAOYSA-N
XLogP20.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.54
LogP ≤ 520.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine
CID 177291640
2,6-dimethyltridecane
CID 524061
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,15,18-trimethylhentriacontane
CID 90944921
2,6,10-trimethyldocosane
CID 175986851
N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride
CID 170714898
N-ethyl-2-methylheptadecan-6-amine
CID 105028964
24-docosyl-21-methylheptatetracontane
CID 173071241
2,44-dimethyltripentacontane
CID 123367078
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine?
The IUPAC name of N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine (CID 177291633) is N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine.
What is the SMILES notation for N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine?
The canonical SMILES for N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCCCC.
What is the InChIKey of N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine?
The InChIKey is YZJDFFSLFDGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H115N/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-55(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)48-41-42-49-56(57-52-12-9-3)51-50-54(6)45-43-44-53(4)5/h53-57H,7-52H2,1-6H3.
What are the key properties of N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine?
N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine has a molecular weight of 802.54 g/mol, XLogP of 20.47, 50 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine is sourced from PubChem (CID 177291633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).