1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide

C27H26N2 — CID 139117102

IUPAC1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide
SMILESCc1ccc2ccc(C)c(N3[C-]=[N+](c4c(C)ccc5ccc(C)cc45)CC3)c2c1
InChIInChI=1S/C27H26N2/c1-18-5-9-22-11-7-20(3)26(24(22)15-18)28-13-14-29(17-28)27-21(4)8-12-23-10-6-19(2)16-25(23)27/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQBPYHBXHBZRJFW-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.30
Rot. Bonds2

About 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide

1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide (PubChem CID 139117102) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide
PubChem CID139117102
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide
SMILESCc1ccc2ccc(C)c(N3[C-]=[N+](c4c(C)ccc5ccc(C)cc45)CC3)c2c1
InChIInChI=1S/C27H26N2/c1-18-5-9-22-11-7-20(3)26(24(22)15-18)28-13-14-29(17-28)27-21(4)8-12-23-10-6-19(2)16-25(23)27/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQBPYHBXHBZRJFW-UHFFFAOYSA-N
XLogP6.30
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.30
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-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide (CID 139117102) is 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide is Cc1ccc2ccc(C)c(N3[C-]=[N+](c4c(C)ccc5ccc(C)cc45)CC3)c2c1.
What is the InChIKey of 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide?
The InChIKey is QBPYHBXHBZRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-18-5-9-22-11-7-20(3)26(24(22)15-18)28-13-14-29(17-28)27-21(4)8-12-23-10-6-19(2)16-25(23)27/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide?
1,3-bis(2,7-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide has a molecular weight of 378.52 g/mol, XLogP of 6.30, 2 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-dimethylnaphthalen-1-yl)-4,5-dihydro-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139117102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).