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

C31H58N3O+ — CID 166627509

IUPAC4-(dimethylamino)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)CCCCN(C)C
InChIInChI=1S/C31H57N3O/c1-27(2)16-12-17-28(3)18-13-19-29(4)20-14-21-30(5)26-31(35)32-22-15-25-34(8,9)24-11-10-23-33(6)7/h16,18,20,26H,10-15,17,19,21-25H2,1-9H3/p+1/b28-18+,29-20+,30-26+
InChIKeyKRCJDWJNMXFPDE-LHJYKZFFSA-O
MW488.83 g/mol
LogP7.06
Rot. Bonds19

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

4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium (PubChem CID 166627509) has the molecular formula C31H58N3O+ and a molecular weight of 488.83 g/mol. Its IUPAC name is 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium.

Molecular Properties

Compound Name4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
PubChem CID166627509
Molecular FormulaC31H58N3O+
Molecular Weight488.83 g/mol
Exact Mass488.46
IUPAC Name4-(dimethylamino)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)CCCCN(C)C
InChIInChI=1S/C31H57N3O/c1-27(2)16-12-17-28(3)18-13-19-29(4)20-14-21-30(5)26-31(35)32-22-15-25-34(8,9)24-11-10-23-33(6)7/h16,18,20,26H,10-15,17,19,21-25H2,1-9H3/p+1/b28-18+,29-20+,30-26+
InChIKeyKRCJDWJNMXFPDE-LHJYKZFFSA-O
XLogP7.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.83
LogP ≤ 57.06
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The IUPAC name of 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium (CID 166627509) is 4-(dimethylamino)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-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The canonical SMILES for 4-(dimethylamino)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)CCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
The InChIKey is KRCJDWJNMXFPDE-LHJYKZFFSA-O. The full InChI is InChI=1S/C31H57N3O/c1-27(2)16-12-17-28(3)18-13-19-29(4)20-14-21-30(5)26-31(35)32-22-15-25-34(8,9)24-11-10-23-33(6)7/h16,18,20,26H,10-15,17,19,21-25H2,1-9H3/p+1/b28-18+,29-20+,30-26+.
What are the key properties of 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium?
4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium has a molecular weight of 488.83 g/mol, XLogP of 7.06, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium is sourced from PubChem (CID 166627509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).