dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium

C19H37N2O3+ — CID 123207221

IUPACdibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium
SMILESCCCCCC[N+](CCCC)(CCCC)CCC(=O)NC(=O)C=O
InChIInChI=1S/C19H36N2O3/c1-4-7-10-11-15-21(13-8-5-2,14-9-6-3)16-12-18(23)20-19(24)17-22/h17H,4-16H2,1-3H3/p+1
InChIKeyQVMZGPGUKRHCDJ-UHFFFAOYSA-O
MW341.52 g/mol
LogP3.22
Rot. Bonds15

About dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium

dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium (PubChem CID 123207221) has the molecular formula C19H37N2O3+ and a molecular weight of 341.52 g/mol. Its IUPAC name is dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium.

Molecular Properties

Compound Namedibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium
PubChem CID123207221
Molecular FormulaC19H37N2O3+
Molecular Weight341.52 g/mol
Exact Mass341.28
IUPAC Namedibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium
SMILESCCCCCC[N+](CCCC)(CCCC)CCC(=O)NC(=O)C=O
InChIInChI=1S/C19H36N2O3/c1-4-7-10-11-15-21(13-8-5-2,14-9-6-3)16-12-18(23)20-19(24)17-22/h17H,4-16H2,1-3H3/p+1
InChIKeyQVMZGPGUKRHCDJ-UHFFFAOYSA-O
XLogP3.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide
CID 160567592
N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
CID 163443977
carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium
CID 159018919
N-decanoyldecanamide
CID 87914075
N-octanoyloctanamide;hydrobromide
CID 175059894
formic acid;tetrapentylazanium
CID 87401874
tris(3-amino-3-oxopropyl)-octadecylazanium
CID 71341834
tributyl(triacontyl)azanium
CID 153322884
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tributyl(hexadecyl)azanium
CID 3083031
19-(tributylazaniumyl)nonadecanoate
CID 172767534

Frequently Asked Questions

What is the IUPAC name of dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium?
The IUPAC name of dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium (CID 123207221) is dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium.
What is the SMILES notation for dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium?
The canonical SMILES for dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium is CCCCCC[N+](CCCC)(CCCC)CCC(=O)NC(=O)C=O.
What is the InChIKey of dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium?
The InChIKey is QVMZGPGUKRHCDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O3/c1-4-7-10-11-15-21(13-8-5-2,14-9-6-3)16-12-18(23)20-19(24)17-22/h17H,4-16H2,1-3H3/p+1.
What are the key properties of dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium?
dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium has a molecular weight of 341.52 g/mol, XLogP of 3.22, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium is sourced from PubChem (CID 123207221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).