(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium

C20H22BrIN2O+2 — CID 177464801

IUPAC(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium
SMILESCc1n(CCCOc2ccc([I+]c3ccc(Br)cc3)cc2)cc[n+]1C
InChIInChI=1S/C20H22BrIN2O/c1-16-23(2)13-14-24(16)12-3-15-25-20-10-8-19(9-11-20)22-18-6-4-17(21)5-7-18/h4-11,13-14H,3,12,15H2,1-2H3/q+2
InChIKeyZNIVRFDNQQRIRQ-UHFFFAOYSA-N
MW513.22 g/mol
LogP0.98
Rot. Bonds7

About (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium

(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium (PubChem CID 177464801) has the molecular formula C20H22BrIN2O+2 and a molecular weight of 513.22 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium
PubChem CID177464801
Molecular FormulaC20H22BrIN2O+2
Molecular Weight513.22 g/mol
Exact Mass511.99
IUPAC Name(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium
SMILESCc1n(CCCOc2ccc([I+]c3ccc(Br)cc3)cc2)cc[n+]1C
InChIInChI=1S/C20H22BrIN2O/c1-16-23(2)13-14-24(16)12-3-15-25-20-10-8-19(9-11-20)22-18-6-4-17(21)5-7-18/h4-11,13-14H,3,12,15H2,1-2H3/q+2
InChIKeyZNIVRFDNQQRIRQ-UHFFFAOYSA-N
XLogP0.98
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium?
The IUPAC name of (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium (CID 177464801) is (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium.
What is the SMILES notation for (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium?
The canonical SMILES for (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium is Cc1n(CCCOc2ccc([I+]c3ccc(Br)cc3)cc2)cc[n+]1C.
What is the InChIKey of (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium?
The InChIKey is ZNIVRFDNQQRIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrIN2O/c1-16-23(2)13-14-24(16)12-3-15-25-20-10-8-19(9-11-20)22-18-6-4-17(21)5-7-18/h4-11,13-14H,3,12,15H2,1-2H3/q+2.
What are the key properties of (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium?
(4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium has a molecular weight of 513.22 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[3-(2,3-dimethylimidazol-3-ium-1-yl)propoxy]phenyl]iodanium is sourced from PubChem (CID 177464801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).