1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium

C26H47N2+ — CID 22621487

IUPAC1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C
InChIInChI=1S/C26H47N2/c1-8-13-27-14-15-28(25-17-21(7)10-12-23(25)19(4)5)26(27)24-16-20(6)9-11-22(24)18(2)3/h14-15,18-25H,8-13,16-17H2,1-7H3/q+1
InChIKeyVVLCSXGKKBQIPM-UHFFFAOYSA-N
MW387.68 g/mol
LogP6.99
Rot. Bonds6

About 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium

1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium (PubChem CID 22621487) has the molecular formula C26H47N2+ and a molecular weight of 387.68 g/mol. Its IUPAC name is 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium
PubChem CID22621487
Molecular FormulaC26H47N2+
Molecular Weight387.68 g/mol
Exact Mass387.37
IUPAC Name1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C
InChIInChI=1S/C26H47N2/c1-8-13-27-14-15-28(25-17-21(7)10-12-23(25)19(4)5)26(27)24-16-20(6)9-11-22(24)18(2)3/h14-15,18-25H,8-13,16-17H2,1-7H3/q+1
InChIKeyVVLCSXGKKBQIPM-UHFFFAOYSA-N
XLogP6.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium?
The IUPAC name of 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium (CID 22621487) is 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium?
The canonical SMILES for 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium is CCC[n+]1ccn(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C.
What is the InChIKey of 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium?
The InChIKey is VVLCSXGKKBQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N2/c1-8-13-27-14-15-28(25-17-21(7)10-12-23(25)19(4)5)26(27)24-16-20(6)9-11-22(24)18(2)3/h14-15,18-25H,8-13,16-17H2,1-7H3/q+1.
What are the key properties of 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium?
1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium has a molecular weight of 387.68 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 22621487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).