CID 159231759

C19H17BkN4+ — CID 159231759

IUPAC—
SMILESCc1ccc2ccc3nc4[n+](c3c2n1C)-c1c(cc[c-][n+]1C)C4.[Bk]
InChIInChI=1S/C19H17N4.Bk/c1-12-6-7-13-8-9-15-18(17(13)22(12)3)23-16(20-15)11-14-5-4-10-21(2)19(14)23;/h4-9H,11H2,1-3H3;/q+1;
InChIKeyHTZRYJIGGLXORH-UHFFFAOYSA-N
MW548.37 g/mol
LogP1.84
Rot. Bonds

About CID 159231759

CID 159231759 (PubChem CID 159231759) has the molecular formula C19H17BkN4+ and a molecular weight of 548.37 g/mol.

Molecular Properties

Compound NameCID 159231759
PubChem CID159231759
Molecular FormulaC19H17BkN4+
Molecular Weight548.37 g/mol
Exact Mass548.22
IUPAC Name—
SMILESCc1ccc2ccc3nc4[n+](c3c2n1C)-c1c(cc[c-][n+]1C)C4.[Bk]
InChIInChI=1S/C19H17N4.Bk/c1-12-6-7-13-8-9-15-18(17(13)22(12)3)23-16(20-15)11-14-5-4-10-21(2)19(14)23;/h4-9H,11H2,1-3H3;/q+1;
InChIKeyHTZRYJIGGLXORH-UHFFFAOYSA-N
XLogP1.84
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 159231759?
The IUPAC name of CID 159231759 (CID 159231759) is not available.
What is the SMILES notation for CID 159231759?
The canonical SMILES for CID 159231759 is Cc1ccc2ccc3nc4[n+](c3c2n1C)-c1c(cc[c-][n+]1C)C4.[Bk].
What is the InChIKey of CID 159231759?
The InChIKey is HTZRYJIGGLXORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N4.Bk/c1-12-6-7-13-8-9-15-18(17(13)22(12)3)23-16(20-15)11-14-5-4-10-21(2)19(14)23;/h4-9H,11H2,1-3H3;/q+1;.
What are the key properties of CID 159231759?
CID 159231759 has a molecular weight of 548.37 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159231759 is sourced from PubChem (CID 159231759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).