(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride

C26H45ClIN — CID 172789812

IUPAC(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCCC)(CCCCCCCC)CC1(I)C=CC=CC1.[Cl-]
InChIInChI=1S/C26H45IN.ClH/c1-4-7-9-11-13-18-23-28(22-6-3,24-19-14-12-10-8-5-2)25-26(27)20-16-15-17-21-26;/h3,15-17,20H,4-5,7-14,18-19,21-25H2,1-2H3;1H/q+1;/p-1
InChIKeyPKDLWHUCSLOIHJ-UHFFFAOYSA-M
MW534.01 g/mol
LogP4.85
Rot. Bonds17

About (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride

(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride (PubChem CID 172789812) has the molecular formula C26H45ClIN and a molecular weight of 534.01 g/mol. Its IUPAC name is (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
PubChem CID172789812
Molecular FormulaC26H45ClIN
Molecular Weight534.01 g/mol
Exact Mass533.23
IUPAC Name(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCCC)(CCCCCCCC)CC1(I)C=CC=CC1.[Cl-]
InChIInChI=1S/C26H45IN.ClH/c1-4-7-9-11-13-18-23-28(22-6-3,24-19-14-12-10-8-5-2)25-26(27)20-16-15-17-21-26;/h3,15-17,20H,4-5,7-14,18-19,21-25H2,1-2H3;1H/q+1;/p-1
InChIKeyPKDLWHUCSLOIHJ-UHFFFAOYSA-M
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 54.85
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

didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
5-ethyl-5-iodocyclohexa-1,3-diene
CID 70550002
dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride
CID 172758527
(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
CID 172790333
dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
CID 154502673
diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
CID 172803774
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
CID 172732555
tetraoctylazanium hydroxide
CID 10994503
triheptyl(nonyl)azanium iodide
CID 87778959
trioctyl(tetradecyl)azanium iodide
CID 87778484
diheptyl(dioctyl)azanium chloride
CID 87777237

Frequently Asked Questions

What is the IUPAC name of (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride?
The IUPAC name of (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride (CID 172789812) is (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride.
What is the SMILES notation for (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride?
The canonical SMILES for (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride is C#CC[N+](CCCCCCCC)(CCCCCCCC)CC1(I)C=CC=CC1.[Cl-].
What is the InChIKey of (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride?
The InChIKey is PKDLWHUCSLOIHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H45IN.ClH/c1-4-7-9-11-13-18-23-28(22-6-3,24-19-14-12-10-8-5-2)25-26(27)20-16-15-17-21-26;/h3,15-17,20H,4-5,7-14,18-19,21-25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride?
(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride has a molecular weight of 534.01 g/mol, XLogP of 4.85, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 172789812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).