benzyl(hepta-1,6-dien-4-yl)azanium iodide

C14H20IN — CID 87531255

IUPACbenzyl(hepta-1,6-dien-4-yl)azanium iodide
SMILESC=CCC(CC=C)[NH2+]Cc1ccccc1.[I-]
InChIInChI=1S/C14H19N.HI/c1-3-8-14(9-4-2)15-12-13-10-6-5-7-11-13;/h3-7,10-11,14-15H,1-2,8-9,12H2;1H
InChIKeyLZSYZLRTDVUNSZ-UHFFFAOYSA-N
MW329.23 g/mol
LogP-0.73
Rot. Bonds7

About benzyl(hepta-1,6-dien-4-yl)azanium iodide

benzyl(hepta-1,6-dien-4-yl)azanium iodide (PubChem CID 87531255) has the molecular formula C14H20IN and a molecular weight of 329.23 g/mol. Its IUPAC name is benzyl(hepta-1,6-dien-4-yl)azanium iodide.

Molecular Properties

Compound Namebenzyl(hepta-1,6-dien-4-yl)azanium iodide
PubChem CID87531255
Molecular FormulaC14H20IN
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Namebenzyl(hepta-1,6-dien-4-yl)azanium iodide
SMILESC=CCC(CC=C)[NH2+]Cc1ccccc1.[I-]
InChIInChI=1S/C14H19N.HI/c1-3-8-14(9-4-2)15-12-13-10-6-5-7-11-13;/h3-7,10-11,14-15H,1-2,8-9,12H2;1H
InChIKeyLZSYZLRTDVUNSZ-UHFFFAOYSA-N
XLogP-0.73
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium
CID 7375028
dibenzylazanium iodide
CID 15533239
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077
benzyl-tris(prop-2-enyl)phosphanium
CID 66801422
prop-2-enylbenzene
CID 159998516
[(3R)-3-bromohex-5-enyl]benzene
CID 125475823
(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
benzyl-tris(prop-2-enyl)phosphanium;ethene
CID 174788600
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248

Frequently Asked Questions

What is the IUPAC name of benzyl(hepta-1,6-dien-4-yl)azanium iodide?
The IUPAC name of benzyl(hepta-1,6-dien-4-yl)azanium iodide (CID 87531255) is benzyl(hepta-1,6-dien-4-yl)azanium iodide.
What is the SMILES notation for benzyl(hepta-1,6-dien-4-yl)azanium iodide?
The canonical SMILES for benzyl(hepta-1,6-dien-4-yl)azanium iodide is C=CCC(CC=C)[NH2+]Cc1ccccc1.[I-].
What is the InChIKey of benzyl(hepta-1,6-dien-4-yl)azanium iodide?
The InChIKey is LZSYZLRTDVUNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.HI/c1-3-8-14(9-4-2)15-12-13-10-6-5-7-11-13;/h3-7,10-11,14-15H,1-2,8-9,12H2;1H.
What are the key properties of benzyl(hepta-1,6-dien-4-yl)azanium iodide?
benzyl(hepta-1,6-dien-4-yl)azanium iodide has a molecular weight of 329.23 g/mol, XLogP of -0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(hepta-1,6-dien-4-yl)azanium iodide is sourced from PubChem (CID 87531255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).