1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium

C28H26N+ — CID 170405693

IUPAC1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
SMILESCc1cc2ccc3ccccc3c2cc1-c1ccc2cc(C(C)C)ccc2[n+]1C
InChIInChI=1S/C28H26N/c1-18(2)21-11-13-27-23(16-21)12-14-28(29(27)4)25-17-26-22(15-19(25)3)10-9-20-7-5-6-8-24(20)26/h5-18H,1-4H3/q+1
InChIKeyGYYTUWFCFXZWSL-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.07
Rot. Bonds2

About 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium

1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium (PubChem CID 170405693) has the molecular formula C28H26N+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
PubChem CID170405693
Molecular FormulaC28H26N+
Molecular Weight376.52 g/mol
Exact Mass376.21
IUPAC Name1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
SMILESCc1cc2ccc3ccccc3c2cc1-c1ccc2cc(C(C)C)ccc2[n+]1C
InChIInChI=1S/C28H26N/c1-18(2)21-11-13-27-23(16-21)12-14-28(29(27)4)25-17-26-22(15-19(25)3)10-9-20-7-5-6-8-24(20)26/h5-18H,1-4H3/q+1
InChIKeyGYYTUWFCFXZWSL-UHFFFAOYSA-N
XLogP7.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium (CID 170405693) is 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium is Cc1cc2ccc3ccccc3c2cc1-c1ccc2cc(C(C)C)ccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium?
The InChIKey is GYYTUWFCFXZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N/c1-18(2)21-11-13-27-23(16-21)12-14-28(29(27)4)25-17-26-22(15-19(25)3)10-9-20-7-5-6-8-24(20)26/h5-18H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium?
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium has a molecular weight of 376.52 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 170405693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).