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

C54H96N4O2+2 — CID 166629677

IUPAC4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=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/C54H94N4O2/c1-45(2)25-17-27-47(5)29-19-31-49(7)33-21-35-51(9)43-53(59)55-37-23-41-57(11,12)39-15-16-40-58(13,14)42-24-38-56-54(60)44-52(10)36-22-34-50(8)32-20-30-48(6)28-18-26-46(3)4/h25-26,29-30,33-34,43-44H,15-24,27-28,31-32,35-42H2,1-14H3/p+2/b47-29+,48-30+,49-33+,50-34+,51-43+,52-44+
InChIKeyWPYHFAXXUQFOFH-KLZDLQIWSA-P
MW833.39 g/mol
LogP13.22
Rot. Bonds33

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

4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium (PubChem CID 166629677) has the molecular formula C54H96N4O2+2 and a molecular weight of 833.39 g/mol. Its IUPAC name is 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium.

Molecular Properties

Compound Name4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
PubChem CID166629677
Molecular FormulaC54H96N4O2+2
Molecular Weight833.39 g/mol
Exact Mass832.75
IUPAC Name4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=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/C54H94N4O2/c1-45(2)25-17-27-47(5)29-19-31-49(7)33-21-35-51(9)43-53(59)55-37-23-41-57(11,12)39-15-16-40-58(13,14)42-24-38-56-54(60)44-52(10)36-22-34-50(8)32-20-30-48(6)28-18-26-46(3)4/h25-26,29-30,33-34,43-44H,15-24,27-28,31-32,35-42H2,1-14H3/p+2/b47-29+,48-30+,49-33+,50-34+,51-43+,52-44+
InChIKeyWPYHFAXXUQFOFH-KLZDLQIWSA-P
XLogP13.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.39
LogP ≤ 513.22
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 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The IUPAC name of 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium (CID 166629677) is 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium.
What is the SMILES notation for 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The canonical SMILES for 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=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 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The InChIKey is WPYHFAXXUQFOFH-KLZDLQIWSA-P. The full InChI is InChI=1S/C54H94N4O2/c1-45(2)25-17-27-47(5)29-19-31-49(7)33-21-35-51(9)43-53(59)55-37-23-41-57(11,12)39-15-16-40-58(13,14)42-24-38-56-54(60)44-52(10)36-22-34-50(8)32-20-30-48(6)28-18-26-46(3)4/h25-26,29-30,33-34,43-44H,15-24,27-28,31-32,35-42H2,1-14H3/p+2/b47-29+,48-30+,49-33+,50-34+,51-43+,52-44+.
What are the key properties of 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium has a molecular weight of 833.39 g/mol, XLogP of 13.22, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium is sourced from PubChem (CID 166629677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).