N,N-dimethylicosan-1-amine;hexanoic acid

C28H59NO2 — CID 174595283

IUPACN,N-dimethylicosan-1-amine;hexanoic acid
SMILESCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C22H47N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3;1-2-3-4-5-6(7)8/h4-22H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyFBSSZSRBFRSEAB-UHFFFAOYSA-N
MW441.79 g/mol
LogP9.24
Rot. Bonds23

About N,N-dimethylicosan-1-amine;hexanoic acid

N,N-dimethylicosan-1-amine;hexanoic acid (PubChem CID 174595283) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is N,N-dimethylicosan-1-amine;hexanoic acid.

Molecular Properties

Compound NameN,N-dimethylicosan-1-amine;hexanoic acid
PubChem CID174595283
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC NameN,N-dimethylicosan-1-amine;hexanoic acid
SMILESCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C22H47N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3;1-2-3-4-5-6(7)8/h4-22H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyFBSSZSRBFRSEAB-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

bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
2-(dimethylamino)ethanol;octacosanoic acid
CID 71441848
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
N,N-dimethylmethanamine;octanoic acid
CID 173098896
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
hexadecanoic acid;indigane
CID 173026734
heptanoic acid;indigane
CID 173230324
docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
CID 172819174
6-[di(tridecyl)amino]hexanoic acid
CID 101314498

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylicosan-1-amine;hexanoic acid?
The IUPAC name of N,N-dimethylicosan-1-amine;hexanoic acid (CID 174595283) is N,N-dimethylicosan-1-amine;hexanoic acid.
What is the SMILES notation for N,N-dimethylicosan-1-amine;hexanoic acid?
The canonical SMILES for N,N-dimethylicosan-1-amine;hexanoic acid is CCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN(C)C.
What is the InChIKey of N,N-dimethylicosan-1-amine;hexanoic acid?
The InChIKey is FBSSZSRBFRSEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3;1-2-3-4-5-6(7)8/h4-22H2,1-3H3;2-5H2,1H3,(H,7,8).
What are the key properties of N,N-dimethylicosan-1-amine;hexanoic acid?
N,N-dimethylicosan-1-amine;hexanoic 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,N-dimethylicosan-1-amine;hexanoic acid is sourced from PubChem (CID 174595283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).