CID 58986761

C21H23N — CID 58986761

IUPAC—
SMILES[CH2-][n+]1ccc2ccccc2c1-c1ccc(CCCC)cc1C
InChIInChI=1S/C21H23N/c1-4-5-8-17-11-12-19(16(2)15-17)21-20-10-7-6-9-18(20)13-14-22(21)3/h6-7,9-15H,3-5,8H2,1-2H3
InChIKeyQUYNOMIXLPDOAK-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.09
Rot. Bonds4

About CID 58986761

CID 58986761 (PubChem CID 58986761) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol.

Molecular Properties

Compound NameCID 58986761
PubChem CID58986761
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name—
SMILES[CH2-][n+]1ccc2ccccc2c1-c1ccc(CCCC)cc1C
InChIInChI=1S/C21H23N/c1-4-5-8-17-11-12-19(16(2)15-17)21-20-10-7-6-9-18(20)13-14-22(21)3/h6-7,9-15H,3-5,8H2,1-2H3
InChIKeyQUYNOMIXLPDOAK-UHFFFAOYSA-N
XLogP5.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58986761?
The IUPAC name of CID 58986761 (CID 58986761) is not available.
What is the SMILES notation for CID 58986761?
The canonical SMILES for CID 58986761 is [CH2-][n+]1ccc2ccccc2c1-c1ccc(CCCC)cc1C.
What is the InChIKey of CID 58986761?
The InChIKey is QUYNOMIXLPDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-4-5-8-17-11-12-19(16(2)15-17)21-20-10-7-6-9-18(20)13-14-22(21)3/h6-7,9-15H,3-5,8H2,1-2H3.
What are the key properties of CID 58986761?
CID 58986761 has a molecular weight of 289.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58986761 is sourced from PubChem (CID 58986761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).