CID 177464064

C12H16N2+ — CID 177464064

IUPAC—
SMILESCCN1C=C[N+](CC)c2ccccc21
InChIInChI=1S/C12H16N2/c1-3-13-9-10-14(4-2)12-8-6-5-7-11(12)13/h5-10H,3-4H2,1-2H3/q+1
InChIKeyKFZNPSBTBMFOCD-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.79
Rot. Bonds2

About CID 177464064

CID 177464064 (PubChem CID 177464064) has the molecular formula C12H16N2+ and a molecular weight of 188.27 g/mol.

Molecular Properties

Compound NameCID 177464064
PubChem CID177464064
Molecular FormulaC12H16N2+
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name—
SMILESCCN1C=C[N+](CC)c2ccccc21
InChIInChI=1S/C12H16N2/c1-3-13-9-10-14(4-2)12-8-6-5-7-11(12)13/h5-10H,3-4H2,1-2H3/q+1
InChIKeyKFZNPSBTBMFOCD-UHFFFAOYSA-N
XLogP2.79
TPSA9.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177464064?
The IUPAC name of CID 177464064 (CID 177464064) is not available.
What is the SMILES notation for CID 177464064?
The canonical SMILES for CID 177464064 is CCN1C=C[N+](CC)c2ccccc21.
What is the InChIKey of CID 177464064?
The InChIKey is KFZNPSBTBMFOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-13-9-10-14(4-2)12-8-6-5-7-11(12)13/h5-10H,3-4H2,1-2H3/q+1.
What are the key properties of CID 177464064?
CID 177464064 has a molecular weight of 188.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177464064 is sourced from PubChem (CID 177464064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).