1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide

C35H42N2 — CID 24886857

IUPAC1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide
SMILESCC(C)c1ccc2ccc(C(C)C)c(N3[C-]=[N+](c4c(C(C)C)ccc5ccc(C(C)C)cc45)CC3)c2c1
InChIInChI=1S/C35H42N2/c1-22(2)28-11-9-26-13-15-30(24(5)6)34(32(26)19-28)36-17-18-37(21-36)35-31(25(7)8)16-14-27-10-12-29(23(3)4)20-33(27)35/h9-16,19-20,22-25H,17-18H2,1-8H3
InChIKeyZVOMOJYSNJJLFO-UHFFFAOYSA-N
MW490.74 g/mol
LogP9.56
Rot. Bonds6

About 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide

1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide (PubChem CID 24886857) has the molecular formula C35H42N2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide
PubChem CID24886857
Molecular FormulaC35H42N2
Molecular Weight490.74 g/mol
Exact Mass490.33
IUPAC Name1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide
SMILESCC(C)c1ccc2ccc(C(C)C)c(N3[C-]=[N+](c4c(C(C)C)ccc5ccc(C(C)C)cc45)CC3)c2c1
InChIInChI=1S/C35H42N2/c1-22(2)28-11-9-26-13-15-30(24(5)6)34(32(26)19-28)36-17-18-37(21-36)35-31(25(7)8)16-14-27-10-12-29(23(3)4)20-33(27)35/h9-16,19-20,22-25H,17-18H2,1-8H3
InChIKeyZVOMOJYSNJJLFO-UHFFFAOYSA-N
XLogP9.56
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide (CID 24886857) is 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide is CC(C)c1ccc2ccc(C(C)C)c(N3[C-]=[N+](c4c(C(C)C)ccc5ccc(C(C)C)cc45)CC3)c2c1.
What is the InChIKey of 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The InChIKey is ZVOMOJYSNJJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2/c1-22(2)28-11-9-26-13-15-30(24(5)6)34(32(26)19-28)36-17-18-37(21-36)35-31(25(7)8)16-14-27-10-12-29(23(3)4)20-33(27)35/h9-16,19-20,22-25H,17-18H2,1-8H3.
What are the key properties of 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide?
1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide has a molecular weight of 490.74 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,7-di(propan-2-yl)naphthalen-1-yl]-4,5-dihydro-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 24886857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).