1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium

C31H47N2O2+ — CID 89412815

IUPAC1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium
SMILESCC(C)C1=CCCC(C(C)C)=C1OCCn1cc[n+](CCOc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C31H47N2O2/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-19-17-32-15-16-33(21-32)18-20-35-31-28(24(5)6)13-10-14-29(31)25(7)8/h9,11-13,15-16,21-25H,10,14,17-20H2,1-8H3/q+1
InChIKeyZYVKMUQEDOKDGN-UHFFFAOYSA-N
MW479.73 g/mol
LogP7.40
Rot. Bonds12

About 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium

1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium (PubChem CID 89412815) has the molecular formula C31H47N2O2+ and a molecular weight of 479.73 g/mol. Its IUPAC name is 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium.

Molecular Properties

Compound Name1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium
PubChem CID89412815
Molecular FormulaC31H47N2O2+
Molecular Weight479.73 g/mol
Exact Mass479.36
IUPAC Name1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium
SMILESCC(C)C1=CCCC(C(C)C)=C1OCCn1cc[n+](CCOc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C31H47N2O2/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-19-17-32-15-16-33(21-32)18-20-35-31-28(24(5)6)13-10-14-29(31)25(7)8/h9,11-13,15-16,21-25H,10,14,17-20H2,1-8H3/q+1
InChIKeyZYVKMUQEDOKDGN-UHFFFAOYSA-N
XLogP7.40
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium?
The IUPAC name of 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium (CID 89412815) is 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium.
What is the SMILES notation for 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium?
The canonical SMILES for 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium is CC(C)C1=CCCC(C(C)C)=C1OCCn1cc[n+](CCOc2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium?
The InChIKey is ZYVKMUQEDOKDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N2O2/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-19-17-32-15-16-33(21-32)18-20-35-31-28(24(5)6)13-10-14-29(31)25(7)8/h9,11-13,15-16,21-25H,10,14,17-20H2,1-8H3/q+1.
What are the key properties of 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium?
1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium has a molecular weight of 479.73 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]oxyethyl]-3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]imidazol-3-ium is sourced from PubChem (CID 89412815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).