(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium

C24H39Cl2IN+ — CID 172790333

IUPAC(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C=CC(Cl)=CC1Cl
InChIInChI=1S/C24H39Cl2IN/c1-4-7-9-11-13-18-28(17-6-3,19-14-12-10-8-5-2)21-24(27)16-15-22(25)20-23(24)26/h3,15-16,20,23H,4-5,7-14,17-19,21H2,1-2H3/q+1
InChIKeySDIOPXTYKCYGHH-UHFFFAOYSA-N
MW539.39 g/mol
LogP7.85
Rot. Bonds15

About (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium

(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium (PubChem CID 172790333) has the molecular formula C24H39Cl2IN+ and a molecular weight of 539.39 g/mol. Its IUPAC name is (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium.

Molecular Properties

Compound Name(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
PubChem CID172790333
Molecular FormulaC24H39Cl2IN+
Molecular Weight539.39 g/mol
Exact Mass538.15
IUPAC Name(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C=CC(Cl)=CC1Cl
InChIInChI=1S/C24H39Cl2IN/c1-4-7-9-11-13-18-28(17-6-3,19-14-12-10-8-5-2)21-24(27)16-15-22(25)20-23(24)26/h3,15-16,20,23H,4-5,7-14,17-19,21H2,1-2H3/q+1
InChIKeySDIOPXTYKCYGHH-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 57.85
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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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium?
The IUPAC name of (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium (CID 172790333) is (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium.
What is the SMILES notation for (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium?
The canonical SMILES for (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium is C#CC[N+](CCCCCCC)(CCCCCCC)CC1(I)C=CC(Cl)=CC1Cl.
What is the InChIKey of (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium?
The InChIKey is SDIOPXTYKCYGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl2IN/c1-4-7-9-11-13-18-28(17-6-3,19-14-12-10-8-5-2)21-24(27)16-15-22(25)20-23(24)26/h3,15-16,20,23H,4-5,7-14,17-19,21H2,1-2H3/q+1.
What are the key properties of (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium?
(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium has a molecular weight of 539.39 g/mol, XLogP of 7.85, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium is sourced from PubChem (CID 172790333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).