CID 91587646

C20H22N- — CID 91587646

IUPAC—
SMILESCC(C)c1c2c(cc3c1=CC[C-]=CC=3)C=CC(C)(C)C=N2
InChIInChI=1S/C20H22N/c1-14(2)18-17-9-7-5-6-8-15(17)12-16-10-11-20(3,4)13-21-19(16)18/h6,8-14H,7H2,1-4H3/q-1
InChIKeyCBRXSSPAQLMLRE-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.89
Rot. Bonds1

About CID 91587646

CID 91587646 (PubChem CID 91587646) has the molecular formula C20H22N- and a molecular weight of 276.40 g/mol.

Molecular Properties

Compound NameCID 91587646
PubChem CID91587646
Molecular FormulaC20H22N-
Molecular Weight276.40 g/mol
Exact Mass276.18
IUPAC Name—
SMILESCC(C)c1c2c(cc3c1=CC[C-]=CC=3)C=CC(C)(C)C=N2
InChIInChI=1S/C20H22N/c1-14(2)18-17-9-7-5-6-8-15(17)12-16-10-11-20(3,4)13-21-19(16)18/h6,8-14H,7H2,1-4H3/q-1
InChIKeyCBRXSSPAQLMLRE-UHFFFAOYSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91587646?
The IUPAC name of CID 91587646 (CID 91587646) is not available.
What is the SMILES notation for CID 91587646?
The canonical SMILES for CID 91587646 is CC(C)c1c2c(cc3c1=CC[C-]=CC=3)C=CC(C)(C)C=N2.
What is the InChIKey of CID 91587646?
The InChIKey is CBRXSSPAQLMLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N/c1-14(2)18-17-9-7-5-6-8-15(17)12-16-10-11-20(3,4)13-21-19(16)18/h6,8-14H,7H2,1-4H3/q-1.
What are the key properties of CID 91587646?
CID 91587646 has a molecular weight of 276.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91587646 is sourced from PubChem (CID 91587646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).