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

C26H50IN — CID 122181928

IUPAChexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C26H50N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-27(3,4)25-23-21-12-10-8-6-2;/h6,8,10,12,21,23H,5,7,9,11,13-20,22,24-26H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,23-21+;
InChIKeyNDWOZEYIZGRWCE-GKIHJVOSSA-M
MW503.60 g/mol
LogP5.24
Rot. Bonds19

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

hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (PubChem CID 122181928) has the molecular formula C26H50IN and a molecular weight of 503.60 g/mol. Its IUPAC name is hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.

Molecular Properties

Compound Namehexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
PubChem CID122181928
Molecular FormulaC26H50IN
Molecular Weight503.60 g/mol
Exact Mass503.30
IUPAC Namehexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C26H50N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-27(3,4)25-23-21-12-10-8-6-2;/h6,8,10,12,21,23H,5,7,9,11,13-20,22,24-26H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,23-21+;
InChIKeyNDWOZEYIZGRWCE-GKIHJVOSSA-M
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.24
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 hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The IUPAC name of hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (CID 122181928) is hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.
What is the SMILES notation for hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The canonical SMILES for hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCC.[I-].
What is the InChIKey of hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The InChIKey is NDWOZEYIZGRWCE-GKIHJVOSSA-M. The full InChI is InChI=1S/C26H50N.HI/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-27(3,4)25-23-21-12-10-8-6-2;/h6,8,10,12,21,23H,5,7,9,11,13-20,22,24-26H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,23-21+;.
What are the key properties of hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide has a molecular weight of 503.60 g/mol, XLogP of 5.24, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is sourced from PubChem (CID 122181928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).