1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium

C26H21BN4O2+2 — CID 158493502

IUPAC1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C26H21BN4O2/c1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27/h3-17H,1-2H3/q+2
InChIKeyDSBXKQAOUSQNMA-UHFFFAOYSA-N
MW432.29 g/mol
LogP1.64
Rot. Bonds2

About 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium

1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium (PubChem CID 158493502) has the molecular formula C26H21BN4O2+2 and a molecular weight of 432.29 g/mol. Its IUPAC name is 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium
PubChem CID158493502
Molecular FormulaC26H21BN4O2+2
Molecular Weight432.29 g/mol
Exact Mass432.17
IUPAC Name1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C26H21BN4O2/c1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27/h3-17H,1-2H3/q+2
InChIKeyDSBXKQAOUSQNMA-UHFFFAOYSA-N
XLogP1.64
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium (CID 158493502) is 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium is C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1.
What is the InChIKey of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium?
The InChIKey is DSBXKQAOUSQNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BN4O2/c1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27/h3-17H,1-2H3/q+2.
What are the key properties of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium?
1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium has a molecular weight of 432.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]imidazol-1-ium is sourced from PubChem (CID 158493502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).