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

C24H46IN — CID 122181926

IUPACdimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C24H46N.HI/c1-5-7-9-11-13-14-15-16-17-18-20-22-24-25(3,4)23-21-19-12-10-8-6-2;/h6,8,10,12,19,21H,5,7,9,11,13-18,20,22-24H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,21-19+;
InChIKeyUBWQQCJSQRIKQG-RWNWNWROSA-M
MW475.54 g/mol
LogP4.46
Rot. Bonds17

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

dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide (PubChem CID 122181926) has the molecular formula C24H46IN and a molecular weight of 475.54 g/mol. Its IUPAC name is dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide.

Molecular Properties

Compound Namedimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
PubChem CID122181926
Molecular FormulaC24H46IN
Molecular Weight475.54 g/mol
Exact Mass475.27
IUPAC Namedimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C24H46N.HI/c1-5-7-9-11-13-14-15-16-17-18-20-22-24-25(3,4)23-21-19-12-10-8-6-2;/h6,8,10,12,19,21H,5,7,9,11,13-18,20,22-24H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,21-19+;
InChIKeyUBWQQCJSQRIKQG-RWNWNWROSA-M
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.46
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]-tetradecylazanium iodide?
The IUPAC name of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide (CID 122181926) is dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide.
What is the SMILES notation for dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide?
The canonical SMILES for dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide is C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCC.[I-].
What is the InChIKey of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide?
The InChIKey is UBWQQCJSQRIKQG-RWNWNWROSA-M. The full InChI is InChI=1S/C24H46N.HI/c1-5-7-9-11-13-14-15-16-17-18-20-22-24-25(3,4)23-21-19-12-10-8-6-2;/h6,8,10,12,19,21H,5,7,9,11,13-18,20,22-24H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,21-19+;.
What are the key properties of dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide?
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide has a molecular weight of 475.54 g/mol, XLogP of 4.46, 17 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]-tetradecylazanium iodide is sourced from PubChem (CID 122181926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).