3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium

C36H73N2O3+ — CID 100955041

IUPAC3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium
SMILESCCCCCCCCCCCCCCCC(=O)ON(C)CCC/[NH+]=C(\O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H72N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-35(39)37-33-30-34-38(3)41-36(40)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-34H2,1-3H3,(H,37,39)/p+1
InChIKeyQXGCLVYMTNGHNP-UHFFFAOYSA-O
MW581.99 g/mol
LogP9.77
Rot. Bonds33

About 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium

3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium (PubChem CID 100955041) has the molecular formula C36H73N2O3+ and a molecular weight of 581.99 g/mol. Its IUPAC name is 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium.

Molecular Properties

Compound Name3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium
PubChem CID100955041
Molecular FormulaC36H73N2O3+
Molecular Weight581.99 g/mol
Exact Mass581.56
IUPAC Name3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium
SMILESCCCCCCCCCCCCCCCC(=O)ON(C)CCC/[NH+]=C(\O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H72N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-35(39)37-33-30-34-38(3)41-36(40)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-34H2,1-3H3,(H,37,39)/p+1
InChIKeyQXGCLVYMTNGHNP-UHFFFAOYSA-O
XLogP9.77
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium?
The IUPAC name of 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium (CID 100955041) is 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium.
What is the SMILES notation for 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium?
The canonical SMILES for 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium is CCCCCCCCCCCCCCCC(=O)ON(C)CCC/[NH+]=C(\O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium?
The InChIKey is QXGCLVYMTNGHNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H72N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-35(39)37-33-30-34-38(3)41-36(40)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-34H2,1-3H3,(H,37,39)/p+1.
What are the key properties of 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium?
3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium has a molecular weight of 581.99 g/mol, XLogP of 9.77, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium is sourced from PubChem (CID 100955041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).