CID 177428050

C18H21N+ — CID 177428050

IUPAC—
SMILESCC1c2ccccc2[N+](C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H21N/c1-13-14-9-5-7-11-16(14)19(18(2,3)4)17-12-8-6-10-15(13)17/h5-13H,1-4H3/q+1
InChIKeyABEDOOGMLVJBTG-UHFFFAOYSA-N
MW251.37 g/mol
LogP5.05
Rot. Bonds

About CID 177428050

CID 177428050 (PubChem CID 177428050) has the molecular formula C18H21N+ and a molecular weight of 251.37 g/mol.

Molecular Properties

Compound NameCID 177428050
PubChem CID177428050
Molecular FormulaC18H21N+
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name—
SMILESCC1c2ccccc2[N+](C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H21N/c1-13-14-9-5-7-11-16(14)19(18(2,3)4)17-12-8-6-10-15(13)17/h5-13H,1-4H3/q+1
InChIKeyABEDOOGMLVJBTG-UHFFFAOYSA-N
XLogP5.05
TPSA5.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 177428050?
The IUPAC name of CID 177428050 (CID 177428050) is not available.
What is the SMILES notation for CID 177428050?
The canonical SMILES for CID 177428050 is CC1c2ccccc2[N+](C(C)(C)C)c2ccccc21.
What is the InChIKey of CID 177428050?
The InChIKey is ABEDOOGMLVJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c1-13-14-9-5-7-11-16(14)19(18(2,3)4)17-12-8-6-10-15(13)17/h5-13H,1-4H3/q+1.
What are the key properties of CID 177428050?
CID 177428050 has a molecular weight of 251.37 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177428050 is sourced from PubChem (CID 177428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).