N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid

C23H50N2O5 — CID 174699083

IUPACN,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCNC(CC)C[N+]([O-])(O)O
InChIInChI=1S/C14H28O2.C9H22N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-5-6-7-10-9(4-2)8-11(12,13)14/h2-13H2,1H3,(H,15,16);9-10,12-13H,3-8H2,1-2H3
InChIKeyCMSNXDMDSXKZOV-UHFFFAOYSA-N
MW434.66 g/mol
LogP6.41
Rot. Bonds20

About N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid

N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid (PubChem CID 174699083) has the molecular formula C23H50N2O5 and a molecular weight of 434.66 g/mol. Its IUPAC name is N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid.

Molecular Properties

Compound NameN,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid
PubChem CID174699083
Molecular FormulaC23H50N2O5
Molecular Weight434.66 g/mol
Exact Mass434.37
IUPAC NameN,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCNC(CC)C[N+]([O-])(O)O
InChIInChI=1S/C14H28O2.C9H22N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-5-6-7-10-9(4-2)8-11(12,13)14/h2-13H2,1H3,(H,15,16);9-10,12-13H,3-8H2,1-2H3
InChIKeyCMSNXDMDSXKZOV-UHFFFAOYSA-N
XLogP6.41
TPSA112.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

octadecanoic acid;N-propan-2-ylpentadecan-1-amine
CID 174971030
4-(decylamino)dodecanoic acid
CID 19918566
6-(1-hydroxydecylamino)hexanoic acid
CID 57248490
5-(1-hydroxypentan-3-ylamino)pentanoic acid
CID 103267708
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
CID 57488644
CID 57488644
CID 87085873
CID 87085873
CID 131879408
CID 131879408
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136

Frequently Asked Questions

What is the IUPAC name of N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid?
The IUPAC name of N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid (CID 174699083) is N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid.
What is the SMILES notation for N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid?
The canonical SMILES for N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.CCCCCNC(CC)C[N+]([O-])(O)O.
What is the InChIKey of N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid?
The InChIKey is CMSNXDMDSXKZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C9H22N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-5-6-7-10-9(4-2)8-11(12,13)14/h2-13H2,1H3,(H,15,16);9-10,12-13H,3-8H2,1-2H3.
What are the key properties of N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid?
N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid has a molecular weight of 434.66 g/mol, XLogP of 6.41, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihydroxy-2-(pentylamino)butan-1-amine oxide;tetradecanoic acid is sourced from PubChem (CID 174699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).