3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium

C36H68N4O2+2 — CID 166631158

IUPAC3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
SMILESCC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H66N4O2/c1-31(2)18-13-19-32(3)20-14-21-33(4)22-15-23-34(5)30-36(42)38-25-17-29-40(9,10)27-12-11-26-39(7,8)28-16-24-37-35(6)41/h18,20,22,30H,11-17,19,21,23-29H2,1-10H3/p+2/b32-20+,33-22+,34-30+
InChIKeyUVSSTABXHOBGIS-SGULRMECSA-P
MW588.97 g/mol
LogP7.10
Rot. Bonds23

About 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium

3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium (PubChem CID 166631158) has the molecular formula C36H68N4O2+2 and a molecular weight of 588.97 g/mol. Its IUPAC name is 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
PubChem CID166631158
Molecular FormulaC36H68N4O2+2
Molecular Weight588.97 g/mol
Exact Mass588.53
IUPAC Name3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
SMILESCC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H66N4O2/c1-31(2)18-13-19-32(3)20-14-21-33(4)22-15-23-34(5)30-36(42)38-25-17-29-40(9,10)27-12-11-26-39(7,8)28-16-24-37-35(6)41/h18,20,22,30H,11-17,19,21,23-29H2,1-10H3/p+2/b32-20+,33-22+,34-30+
InChIKeyUVSSTABXHOBGIS-SGULRMECSA-P
XLogP7.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The IUPAC name of 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium (CID 166631158) is 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The canonical SMILES for 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium is CC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The InChIKey is UVSSTABXHOBGIS-SGULRMECSA-P. The full InChI is InChI=1S/C36H66N4O2/c1-31(2)18-13-19-32(3)20-14-21-33(4)22-15-23-34(5)30-36(42)38-25-17-29-40(9,10)27-12-11-26-39(7,8)28-16-24-37-35(6)41/h18,20,22,30H,11-17,19,21,23-29H2,1-10H3/p+2/b32-20+,33-22+,34-30+.
What are the key properties of 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium has a molecular weight of 588.97 g/mol, XLogP of 7.10, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 166631158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).