2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine

C34H42N3O3S+ — CID 163513526

IUPAC2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine
SMILESC=CS(=O)(=O)c1cccnc1Oc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H42N3O3S/c1-10-41(38,39)30-18-13-19-35-33(30)40-34-36(31-26(22(2)3)14-11-15-27(31)23(4)5)20-21-37(34)32-28(24(6)7)16-12-17-29(32)25(8)9/h10-25H,1H2,2-9H3/q+1
InChIKeyDETMCKHHEQHBOE-UHFFFAOYSA-N
MW572.80 g/mol
LogP8.35
Rot. Bonds10

About 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine

2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine (PubChem CID 163513526) has the molecular formula C34H42N3O3S+ and a molecular weight of 572.80 g/mol. Its IUPAC name is 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine.

Molecular Properties

Compound Name2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine
PubChem CID163513526
Molecular FormulaC34H42N3O3S+
Molecular Weight572.80 g/mol
Exact Mass572.29
IUPAC Name2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine
SMILESC=CS(=O)(=O)c1cccnc1Oc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H42N3O3S/c1-10-41(38,39)30-18-13-19-35-33(30)40-34-36(31-26(22(2)3)14-11-15-27(31)23(4)5)20-21-37(34)32-28(24(6)7)16-12-17-29(32)25(8)9/h10-25H,1H2,2-9H3/q+1
InChIKeyDETMCKHHEQHBOE-UHFFFAOYSA-N
XLogP8.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine?
The IUPAC name of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine (CID 163513526) is 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine.
What is the SMILES notation for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine?
The canonical SMILES for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine is C=CS(=O)(=O)c1cccnc1Oc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine?
The InChIKey is DETMCKHHEQHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3O3S/c1-10-41(38,39)30-18-13-19-35-33(30)40-34-36(31-26(22(2)3)14-11-15-27(31)23(4)5)20-21-37(34)32-28(24(6)7)16-12-17-29(32)25(8)9/h10-25H,1H2,2-9H3/q+1.
What are the key properties of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine?
2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine has a molecular weight of 572.80 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]oxy-3-ethenylsulfonylpyridine is sourced from PubChem (CID 163513526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).