2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine

C60H120N3+ — CID 177291640

IUPAC2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCC[n+]1cc(C)n(C)c1C
InChIInChI=1S/C60H120N3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-59(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)48-41-42-49-60(51-50-56(5)45-43-44-55(3)4)61-52-53-63-54-57(6)62(8)58(63)7/h54-56,59-61H,9-53H2,1-8H3/q+1
InChIKeyLJBOVAQBYXUIOZ-UHFFFAOYSA-N
MW883.64 g/mol
LogP19.61
Rot. Bonds50

About 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine

2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine (PubChem CID 177291640) has the molecular formula C60H120N3+ and a molecular weight of 883.64 g/mol. Its IUPAC name is 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine.

Molecular Properties

Compound Name2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine
PubChem CID177291640
Molecular FormulaC60H120N3+
Molecular Weight883.64 g/mol
Exact Mass882.95
IUPAC Name2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCC[n+]1cc(C)n(C)c1C
InChIInChI=1S/C60H120N3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-59(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)48-41-42-49-60(51-50-56(5)45-43-44-55(3)4)61-52-53-63-54-57(6)62(8)58(63)7/h54-56,59-61H,9-53H2,1-8H3/q+1
InChIKeyLJBOVAQBYXUIOZ-UHFFFAOYSA-N
XLogP19.61
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.64
LogP ≤ 519.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine with MolForge

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Related Compounds

N-butyl-2,6-dimethyl-14-octadecyldotriacontan-9-amine
CID 177291633
N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride
CID 170714898
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,15,18-trimethylhentriacontane
CID 90944921
2,6-dimethyltridecane
CID 524061
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 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine?
The IUPAC name of 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine (CID 177291640) is 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine.
What is the SMILES notation for 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine?
The canonical SMILES for 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCC[n+]1cc(C)n(C)c1C.
What is the InChIKey of 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine?
The InChIKey is LJBOVAQBYXUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120N3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-59(47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)48-41-42-49-60(51-50-56(5)45-43-44-55(3)4)61-52-53-63-54-57(6)62(8)58(63)7/h54-56,59-61H,9-53H2,1-8H3/q+1.
What are the key properties of 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine?
2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine has a molecular weight of 883.64 g/mol, XLogP of 19.61, 50 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-14-octadecyl-N-[2-(2,3,4-trimethylimidazol-1-ium-1-yl)ethyl]dotriacontan-9-amine is sourced from PubChem (CID 177291640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).