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

C35H66N4O2+2 — CID 166636053

IUPAC4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium
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
InChIInChI=1S/C35H64N4O2/c1-31(2)17-12-18-32(3)19-13-20-33(4)21-14-22-34(5)29-35(41)37-24-16-28-39(8,9)26-11-10-25-38(6,7)27-15-23-36-30-40/h17,19,21,29-30H,10-16,18,20,22-28H2,1-9H3/p+2/b32-19+,33-21+,34-29+
InChIKeyWVEOYMURLIQKAF-AXWVQUKCSA-P
MW574.94 g/mol
LogP6.71
Rot. Bonds24

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

4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium (PubChem CID 166636053) has the molecular formula C35H66N4O2+2 and a molecular weight of 574.94 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-(3-formamidopropyl)-dimethylazanium.

Molecular Properties

Compound Name4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium
PubChem CID166636053
Molecular FormulaC35H66N4O2+2
Molecular Weight574.94 g/mol
Exact Mass574.52
IUPAC Name4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium
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
InChIInChI=1S/C35H64N4O2/c1-31(2)17-12-18-32(3)19-13-20-33(4)21-14-22-34(5)29-35(41)37-24-16-28-39(8,9)26-11-10-25-38(6,7)27-15-23-36-30-40/h17,19,21,29-30H,10-16,18,20,22-28H2,1-9H3/p+2/b32-19+,33-21+,34-29+
InChIKeyWVEOYMURLIQKAF-AXWVQUKCSA-P
XLogP6.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.94
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-formamidopropyl)-dimethylazanium 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-(3-formamidopropyl)-dimethylazanium?
The IUPAC name of 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium (CID 166636053) is 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium.
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-(3-formamidopropyl)-dimethylazanium?
The canonical SMILES for 4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium 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.
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-(3-formamidopropyl)-dimethylazanium?
The InChIKey is WVEOYMURLIQKAF-AXWVQUKCSA-P. The full InChI is InChI=1S/C35H64N4O2/c1-31(2)17-12-18-32(3)19-13-20-33(4)21-14-22-34(5)29-35(41)37-24-16-28-39(8,9)26-11-10-25-38(6,7)27-15-23-36-30-40/h17,19,21,29-30H,10-16,18,20,22-28H2,1-9H3/p+2/b32-19+,33-21+,34-29+.
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-(3-formamidopropyl)-dimethylazanium?
4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium has a molecular weight of 574.94 g/mol, XLogP of 6.71, 24 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-(3-formamidopropyl)-dimethylazanium is sourced from PubChem (CID 166636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).