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

C23H44IN — CID 122181924

IUPACdimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCC.[I-]
InChIInChI=1S/C23H44N.HI/c1-5-7-9-11-13-14-15-16-17-19-21-23-24(3,4)22-20-18-12-10-8-6-2;/h6,8,10,12,18,20H,5,7,9,11,13-17,19,21-23H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,20-18+;
InChIKeyRXSVEIXSVATIIV-FGZGBIOCSA-M
MW461.52 g/mol
LogP4.07
Rot. Bonds16

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

dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide (PubChem CID 122181924) has the molecular formula C23H44IN and a molecular weight of 461.52 g/mol. Its IUPAC name is dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide.

Molecular Properties

Compound Namedimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
PubChem CID122181924
Molecular FormulaC23H44IN
Molecular Weight461.52 g/mol
Exact Mass461.25
IUPAC Namedimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCC.[I-]
InChIInChI=1S/C23H44N.HI/c1-5-7-9-11-13-14-15-16-17-19-21-23-24(3,4)22-20-18-12-10-8-6-2;/h6,8,10,12,18,20H,5,7,9,11,13-17,19,21-23H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,20-18+;
InChIKeyRXSVEIXSVATIIV-FGZGBIOCSA-M
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.07
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-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide?
The IUPAC name of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide (CID 122181924) is dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide.
What is the SMILES notation for dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide?
The canonical SMILES for dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide is C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCC.[I-].
What is the InChIKey of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide?
The InChIKey is RXSVEIXSVATIIV-FGZGBIOCSA-M. The full InChI is InChI=1S/C23H44N.HI/c1-5-7-9-11-13-14-15-16-17-19-21-23-24(3,4)22-20-18-12-10-8-6-2;/h6,8,10,12,18,20H,5,7,9,11,13-17,19,21-23H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,20-18+;.
What are the key properties of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide?
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide has a molecular weight of 461.52 g/mol, XLogP of 4.07, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide is sourced from PubChem (CID 122181924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).