1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

C26H35BN3+ — CID 166589230

IUPAC1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
SMILESCCCCCN1B(c2c(C)cccc2C(C)C)[n+]2ccn(C)c2-c2c(C)cccc21
InChIInChI=1S/C26H35BN3/c1-7-8-9-16-29-23-15-11-12-20(4)24(23)26-28(6)17-18-30(26)27(29)25-21(5)13-10-14-22(25)19(2)3/h10-15,17-19H,7-9,16H2,1-6H3/q+1
InChIKeyBDHXAJKQUVWBSI-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.97
Rot. Bonds6

About 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (PubChem CID 166589230) has the molecular formula C26H35BN3+ and a molecular weight of 400.40 g/mol. Its IUPAC name is 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.

Molecular Properties

Compound Name1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
PubChem CID166589230
Molecular FormulaC26H35BN3+
Molecular Weight400.40 g/mol
Exact Mass400.29
IUPAC Name1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
SMILESCCCCCN1B(c2c(C)cccc2C(C)C)[n+]2ccn(C)c2-c2c(C)cccc21
InChIInChI=1S/C26H35BN3/c1-7-8-9-16-29-23-15-11-12-20(4)24(23)26-28(6)17-18-30(26)27(29)25-21(5)13-10-14-22(25)19(2)3/h10-15,17-19H,7-9,16H2,1-6H3/q+1
InChIKeyBDHXAJKQUVWBSI-UHFFFAOYSA-N
XLogP4.97
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The IUPAC name of 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (CID 166589230) is 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.
What is the SMILES notation for 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The canonical SMILES for 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is CCCCCN1B(c2c(C)cccc2C(C)C)[n+]2ccn(C)c2-c2c(C)cccc21.
What is the InChIKey of 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The InChIKey is BDHXAJKQUVWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN3/c1-7-8-9-16-29-23-15-11-12-20(4)24(23)26-28(6)17-18-30(26)27(29)25-21(5)13-10-14-22(25)19(2)3/h10-15,17-19H,7-9,16H2,1-6H3/q+1.
What are the key properties of 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium has a molecular weight of 400.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is sourced from PubChem (CID 166589230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).