CID 89320038

C23H27BN3+ — CID 89320038

IUPAC—
SMILES[B]CCCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H27BN3/c1-26(21-11-5-4-6-12-21)25-19-20-15-18-27(17-10-3-2-9-16-24)23-14-8-7-13-22(20)23/h4-8,11-15,18-19H,2-3,9-10,16-17H2,1H3/q+1
InChIKeyCSFJURZJIIEDGJ-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.74
Rot. Bonds9

About CID 89320038

CID 89320038 (PubChem CID 89320038) has the molecular formula C23H27BN3+ and a molecular weight of 356.30 g/mol.

Molecular Properties

Compound NameCID 89320038
PubChem CID89320038
Molecular FormulaC23H27BN3+
Molecular Weight356.30 g/mol
Exact Mass356.23
IUPAC Name—
SMILES[B]CCCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H27BN3/c1-26(21-11-5-4-6-12-21)25-19-20-15-18-27(17-10-3-2-9-16-24)23-14-8-7-13-22(20)23/h4-8,11-15,18-19H,2-3,9-10,16-17H2,1H3/q+1
InChIKeyCSFJURZJIIEDGJ-UHFFFAOYSA-N
XLogP4.74
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.74
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89320038?
The IUPAC name of CID 89320038 (CID 89320038) is not available.
What is the SMILES notation for CID 89320038?
The canonical SMILES for CID 89320038 is [B]CCCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)c2ccccc21.
What is the InChIKey of CID 89320038?
The InChIKey is CSFJURZJIIEDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN3/c1-26(21-11-5-4-6-12-21)25-19-20-15-18-27(17-10-3-2-9-16-24)23-14-8-7-13-22(20)23/h4-8,11-15,18-19H,2-3,9-10,16-17H2,1H3/q+1.
What are the key properties of CID 89320038?
CID 89320038 has a molecular weight of 356.30 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89320038 is sourced from PubChem (CID 89320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).