diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium

C24H38Cl3IN+ — CID 172803774

IUPACdiheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C(Cl)=CC(Cl)=CC1Cl
InChIInChI=1S/C24H38Cl3IN/c1-4-7-9-11-13-16-29(15-6-3,17-14-12-10-8-5-2)20-24(28)22(26)18-21(25)19-23(24)27/h3,18-19,22H,4-5,7-17,20H2,1-2H3/q+1
InChIKeyKQKXPJOJMQKUNV-UHFFFAOYSA-N
MW573.84 g/mol
LogP8.42
Rot. Bonds15

About diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium

diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium (PubChem CID 172803774) has the molecular formula C24H38Cl3IN+ and a molecular weight of 573.84 g/mol. Its IUPAC name is diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium.

Molecular Properties

Compound Namediheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
PubChem CID172803774
Molecular FormulaC24H38Cl3IN+
Molecular Weight573.84 g/mol
Exact Mass572.11
IUPAC Namediheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C(Cl)=CC(Cl)=CC1Cl
InChIInChI=1S/C24H38Cl3IN/c1-4-7-9-11-13-16-29(15-6-3,17-14-12-10-8-5-2)20-24(28)22(26)18-21(25)19-23(24)27/h3,18-19,22H,4-5,7-17,20H2,1-2H3/q+1
InChIKeyKQKXPJOJMQKUNV-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.84
LogP ≤ 58.42
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

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
dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
CID 172732555
dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
CID 154502673
(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
CID 172789812
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
dihexyl-(1-iodoethyl)-prop-2-ynylazanium
CID 154502625
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
hexadecyl(trihexyl)azanium
CID 19021069
octadecyl-tri(undecyl)azanium
CID 87811974
pentyl-tri(tridecyl)azanium
CID 87897500
trihexyl(nonyl)azanium
CID 87777679

Frequently Asked Questions

What is the IUPAC name of diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium?
The IUPAC name of diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium (CID 172803774) is diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium.
What is the SMILES notation for diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium?
The canonical SMILES for diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium is C#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C(Cl)=CC(Cl)=CC1Cl.
What is the InChIKey of diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium?
The InChIKey is KQKXPJOJMQKUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Cl3IN/c1-4-7-9-11-13-16-29(15-6-3,17-14-12-10-8-5-2)20-24(28)22(26)18-21(25)19-23(24)27/h3,18-19,22H,4-5,7-17,20H2,1-2H3/q+1.
What are the key properties of diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium?
diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium has a molecular weight of 573.84 g/mol, XLogP of 8.42, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium is sourced from PubChem (CID 172803774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).