dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide

C28H54IN — CID 122181930

IUPACdimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C28H54N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;/h6,8,10,12,23,25H,5,7,9,11,13-22,24,26-28H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,25-23+;
InChIKeyZLZLCWYEXNDHDM-JTIJELFHSA-M
MW531.65 g/mol
LogP6.02
Rot. Bonds21

About dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide

dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (PubChem CID 122181930) has the molecular formula C28H54IN and a molecular weight of 531.65 g/mol. Its IUPAC name is dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.

Molecular Properties

Compound Namedimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
PubChem CID122181930
Molecular FormulaC28H54IN
Molecular Weight531.65 g/mol
Exact Mass531.33
IUPAC Namedimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C28H54N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;/h6,8,10,12,23,25H,5,7,9,11,13-22,24,26-28H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,25-23+;
InChIKeyZLZLCWYEXNDHDM-JTIJELFHSA-M
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The IUPAC name of dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (CID 122181930) is dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.
What is the SMILES notation for dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The canonical SMILES for dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[I-].
What is the InChIKey of dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The InChIKey is ZLZLCWYEXNDHDM-JTIJELFHSA-M. The full InChI is InChI=1S/C28H54N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;/h6,8,10,12,23,25H,5,7,9,11,13-22,24,26-28H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,25-23+;.
What are the key properties of dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide has a molecular weight of 531.65 g/mol, XLogP of 6.02, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is sourced from PubChem (CID 122181930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).