N-methyl-N-propylhexan-1-amine;octadecanoic acid

C28H59NO2 — CID 166652568

IUPACN-methyl-N-propylhexan-1-amine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCN(C)CCC
InChIInChI=1S/C18H36O2.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-10-11(3)9-5-2/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3
InChIKeyGVLCBLHUAQYVPW-UHFFFAOYSA-N
MW441.79 g/mol
LogP9.24
Rot. Bonds23

About N-methyl-N-propylhexan-1-amine;octadecanoic acid

N-methyl-N-propylhexan-1-amine;octadecanoic acid (PubChem CID 166652568) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is N-methyl-N-propylhexan-1-amine;octadecanoic acid.

Molecular Properties

Compound NameN-methyl-N-propylhexan-1-amine;octadecanoic acid
PubChem CID166652568
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC NameN-methyl-N-propylhexan-1-amine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCN(C)CCC
InChIInChI=1S/C18H36O2.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-10-11(3)9-5-2/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3
InChIKeyGVLCBLHUAQYVPW-UHFFFAOYSA-N
XLogP9.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexanoic acid;N-methyl-N-propylpropan-1-amine
CID 173099175
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
CID 155195867
CID 155195867
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
N,N-dimethylmethanamine;octanoic acid
CID 173098896
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
CID 87141446
CID 87141446
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
henicosane;tetracontanoic acid
CID 175935348
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propylhexan-1-amine;octadecanoic acid?
The IUPAC name of N-methyl-N-propylhexan-1-amine;octadecanoic acid (CID 166652568) is N-methyl-N-propylhexan-1-amine;octadecanoic acid.
What is the SMILES notation for N-methyl-N-propylhexan-1-amine;octadecanoic acid?
The canonical SMILES for N-methyl-N-propylhexan-1-amine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCN(C)CCC.
What is the InChIKey of N-methyl-N-propylhexan-1-amine;octadecanoic acid?
The InChIKey is GVLCBLHUAQYVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-7-8-10-11(3)9-5-2/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3.
What are the key properties of N-methyl-N-propylhexan-1-amine;octadecanoic acid?
N-methyl-N-propylhexan-1-amine;octadecanoic acid has a molecular weight of 441.79 g/mol, XLogP of 9.24, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propylhexan-1-amine;octadecanoic acid is sourced from PubChem (CID 166652568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).