1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium

C30H31N2+ — CID 122382514

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium (PubChem CID 122382514) has the molecular formula C30H31N2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium
• PubChem CID: 122382514
• Molecular Formula: C30H31N2+
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.25
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C2c3ccccc3C=Cc3ccccc32)c1
• InChI: InChI=1S/C30H31N2/c1-21(2)25-14-9-15-26(22(3)4)29(25)31-18-19-32(20-31)30-27-12-7-5-10-23(27)16-17-24-11-6-8-13-28(24)30/h5-22,30H,1-4H3/q+1
• InChIKey: DMHCVVIAZWVEHH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium (CID 122382514) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C2c3ccccc3C=Cc3ccccc32)c1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium?

The InChIKey is DMHCVVIAZWVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2/c1-21(2)25-14-9-15-26(22(3)4)29(25)31-18-19-32(20-31)30-27-12-7-5-10-23(27)16-17-24-11-6-8-13-28(24)30/h5-22,30H,1-4H3/q+1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium?

1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium has a molecular weight of 419.59 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium is sourced from PubChem (CID 122382514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).