1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate

C27H35ClN2O4 — CID 15502854

IUPAC1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)n(C13CC4CC(CC(C4)C1)C3)c[n+]2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35N2.ClHO4/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27;2-1(3,4)5/h1-4,17-23H,5-16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyRYKQRHDWBSMIIJ-UHFFFAOYSA-M
MW487.04 g/mol
LogP1.02
Rot. Bonds2

About 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate

1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate (PubChem CID 15502854) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate
PubChem CID15502854
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)n(C13CC4CC(CC(C4)C1)C3)c[n+]2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35N2.ClHO4/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27;2-1(3,4)5/h1-4,17-23H,5-16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyRYKQRHDWBSMIIJ-UHFFFAOYSA-M
XLogP1.02
TPSA101.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 51.02
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 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate?
The IUPAC name of 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate (CID 15502854) is 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate.
What is the SMILES notation for 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate?
The canonical SMILES for 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)n(C13CC4CC(CC(C4)C1)C3)c[n+]2C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate?
The InChIKey is RYKQRHDWBSMIIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N2.ClHO4/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27;2-1(3,4)5/h1-4,17-23H,5-16H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate?
1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate has a molecular weight of 487.04 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate is sourced from PubChem (CID 15502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).