N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide

C43H87NO — CID 166648788

IUPACN-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide
SMILESCCC(C)(CCCCCCCC(=O)N(C)CCC(C)(C)C)CCC(C)(C)CCCC(C)(C)CCC(C)(C)CCCCC(C)(C)C
InChIInChI=1S/C43H87NO/c1-16-43(14,30-21-19-17-18-20-25-37(45)44(15)36-35-39(5,6)7)34-33-42(12,13)29-24-28-41(10,11)32-31-40(8,9)27-23-22-26-38(2,3)4/h16-36H2,1-15H3
InChIKeyASCOHOBTOWLRFV-UHFFFAOYSA-N
MW634.18 g/mol
LogP14.44
Rot. Bonds25

About N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide

N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide (PubChem CID 166648788) has the molecular formula C43H87NO and a molecular weight of 634.18 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide
PubChem CID166648788
Molecular FormulaC43H87NO
Molecular Weight634.18 g/mol
Exact Mass633.68
IUPAC NameN-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide
SMILESCCC(C)(CCCCCCCC(=O)N(C)CCC(C)(C)C)CCC(C)(C)CCCC(C)(C)CCC(C)(C)CCCCC(C)(C)C
InChIInChI=1S/C43H87NO/c1-16-43(14,30-21-19-17-18-20-25-37(45)44(15)36-35-39(5,6)7)34-33-42(12,13)29-24-28-41(10,11)32-31-40(8,9)27-23-22-26-38(2,3)4/h16-36H2,1-15H3
InChIKeyASCOHOBTOWLRFV-UHFFFAOYSA-N
XLogP14.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-cyano-N-(3,3-dimethylbutyl)-N-methylpropanamide
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calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
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N-methyl-N-octylheptacosanamide
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N-methyl-N-octylnonanamide
CID 140654825
N-(2-ethyl-2-methylbutyl)-N-methylpentanamide
CID 91117087
N-(3,3-dimethylbutyl)-N-methyl-2-(methylamino)acetamide
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sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
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sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide (CID 166648788) is N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide is CCC(C)(CCCCCCCC(=O)N(C)CCC(C)(C)C)CCC(C)(C)CCCC(C)(C)CCC(C)(C)CCCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide?
The InChIKey is ASCOHOBTOWLRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO/c1-16-43(14,30-21-19-17-18-20-25-37(45)44(15)36-35-39(5,6)7)34-33-42(12,13)29-24-28-41(10,11)32-31-40(8,9)27-23-22-26-38(2,3)4/h16-36H2,1-15H3.
What are the key properties of N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide?
N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide has a molecular weight of 634.18 g/mol, XLogP of 14.44, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-9-ethyl-N,9,12,12,16,16,19,19,24,24-decamethylpentacosanamide is sourced from PubChem (CID 166648788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).