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

C22H42IN — CID 122181922

IUPACdodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCC.[I-]
InChIInChI=1S/C22H42N.HI/c1-5-7-9-11-13-14-15-16-18-20-22-23(3,4)21-19-17-12-10-8-6-2;/h6,8,10,12,17,19H,5,7,9,11,13-16,18,20-22H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,19-17+;
InChIKeyCVIHELAOWCHZTL-VGVWMTRQSA-M
MW447.49 g/mol
LogP3.68
Rot. Bonds15

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

dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (PubChem CID 122181922) has the molecular formula C22H42IN and a molecular weight of 447.49 g/mol. Its IUPAC name is dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.

Molecular Properties

Compound Namedodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
PubChem CID122181922
Molecular FormulaC22H42IN
Molecular Weight447.49 g/mol
Exact Mass447.24
IUPAC Namedodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCC.[I-]
InChIInChI=1S/C22H42N.HI/c1-5-7-9-11-13-14-15-16-18-20-22-23(3,4)21-19-17-12-10-8-6-2;/h6,8,10,12,17,19H,5,7,9,11,13-16,18,20-22H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,19-17+;
InChIKeyCVIHELAOWCHZTL-VGVWMTRQSA-M
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.68
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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Related Compounds

Allyldimethyldodecylammonium bromide
CID 10520722
Dodecyl-methyl-bis(prop-2-enyl)azanium bromide
CID 10642264
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
CID 122181924
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
CID 122181926
hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181928
Hexadecylamine, N,N-di(allyl)-
CID 10448774
dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181930
1-Dodecanaminium, N,N-dimethyl-N-2-propen-1-yl-, chloride (1:1)
CID 169386
Diallyldodecylamine
CID 3804938
Undecylamine, N,N-di(allyl)-
CID 10156078
Octadecylamine, N,N-di(allyl)-
CID 18541471
Decylamine, N,N-di(allyl)-
CID 20525589

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The IUPAC name of dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (CID 122181922) is dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.
What is the SMILES notation for dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The canonical SMILES for dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCC.[I-].
What is the InChIKey of dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The InChIKey is CVIHELAOWCHZTL-VGVWMTRQSA-M. The full InChI is InChI=1S/C22H42N.HI/c1-5-7-9-11-13-14-15-16-18-20-22-23(3,4)21-19-17-12-10-8-6-2;/h6,8,10,12,17,19H,5,7,9,11,13-16,18,20-22H2,1-4H3;1H/q+1;/p-1/b8-6+,12-10+,19-17+;.
What are the key properties of dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide has a molecular weight of 447.49 g/mol, XLogP of 3.68, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is sourced from PubChem (CID 122181922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).