dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium

C24H41IN+ — CID 154502673

IUPACdihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCC)(CCCCCC)CC1(I)C(C)=CC=CC1C
InChIInChI=1S/C24H41IN/c1-6-9-11-13-19-26(18-8-3,20-14-12-10-7-2)21-24(25)22(4)16-15-17-23(24)5/h3,15-17,22H,6-7,9-14,18-21H2,1-2,4-5H3/q+1
InChIKeyBHQGTTPYSVEGTF-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.92
Rot. Bonds13

About dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium

dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium (PubChem CID 154502673) has the molecular formula C24H41IN+ and a molecular weight of 470.50 g/mol. Its IUPAC name is dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium.

Molecular Properties

Compound Namedihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
PubChem CID154502673
Molecular FormulaC24H41IN+
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Namedihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCC)(CCCCCC)CC1(I)C(C)=CC=CC1C
InChIInChI=1S/C24H41IN/c1-6-9-11-13-19-26(18-8-3,20-14-12-10-7-2)21-24(25)22(4)16-15-17-23(24)5/h3,15-17,22H,6-7,9-14,18-21H2,1-2,4-5H3/q+1
InChIKeyBHQGTTPYSVEGTF-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
CID 172803774
dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride
CID 172758527
(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
CID 172789812
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
CID 172790333
tetraoctylazanium hydroxide
CID 10994503
dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
CID 172732555
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
hexadecyl(trihexyl)azanium
CID 19021069
pentyl-tri(tridecyl)azanium
CID 87897500

Frequently Asked Questions

What is the IUPAC name of dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium?
The IUPAC name of dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium (CID 154502673) is dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium.
What is the SMILES notation for dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium?
The canonical SMILES for dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium is C#CC[N+](CCCCCC)(CCCCCC)CC1(I)C(C)=CC=CC1C.
What is the InChIKey of dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium?
The InChIKey is BHQGTTPYSVEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41IN/c1-6-9-11-13-19-26(18-8-3,20-14-12-10-7-2)21-24(25)22(4)16-15-17-23(24)5/h3,15-17,22H,6-7,9-14,18-21H2,1-2,4-5H3/q+1.
What are the key properties of dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium?
dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium has a molecular weight of 470.50 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium is sourced from PubChem (CID 154502673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).