3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium

C27H55N4O4+ — CID 170027520

IUPAC3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCC(=O)NCCC[N+](C)(C)O
InChIInChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-17-24-31(2,3)35/h35H,4-24H2,1-3H3,(H2-,28,29,30,32,33,34)/p+1
InChIKeyHDPGTTYYKPIXSG-UHFFFAOYSA-O
MW499.76 g/mol
LogP4.45
Rot. Bonds24

About 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium

3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium (PubChem CID 170027520) has the molecular formula C27H55N4O4+ and a molecular weight of 499.76 g/mol. Its IUPAC name is 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
PubChem CID170027520
Molecular FormulaC27H55N4O4+
Molecular Weight499.76 g/mol
Exact Mass499.42
IUPAC Name3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCC(=O)NCCC[N+](C)(C)O
InChIInChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-17-24-31(2,3)35/h35H,4-24H2,1-3H3,(H2-,28,29,30,32,33,34)/p+1
InChIKeyHDPGTTYYKPIXSG-UHFFFAOYSA-O
XLogP4.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
CID 140615701
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium?
The IUPAC name of 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium (CID 170027520) is 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium.
What is the SMILES notation for 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium?
The canonical SMILES for 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium is CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCC(=O)NCCC[N+](C)(C)O.
What is the InChIKey of 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium?
The InChIKey is HDPGTTYYKPIXSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-17-24-31(2,3)35/h35H,4-24H2,1-3H3,(H2-,28,29,30,32,33,34)/p+1.
What are the key properties of 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium?
3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium has a molecular weight of 499.76 g/mol, XLogP of 4.45, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium is sourced from PubChem (CID 170027520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).