1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium

C28H26N+ — CID 170405656

IUPAC1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
SMILESCc1c(-c2ccc3c(C(C)C)cccc3[n+]2C)ccc2ccc3ccccc3c12
InChIInChI=1S/C28H26N/c1-18(2)22-10-7-11-26-25(22)16-17-27(29(26)4)23-15-14-21-13-12-20-8-5-6-9-24(20)28(21)19(23)3/h5-18H,1-4H3/q+1
InChIKeyCQINSXBPBBJGLI-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.07
Rot. Bonds2

About 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium

1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium (PubChem CID 170405656) has the molecular formula C28H26N+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
PubChem CID170405656
Molecular FormulaC28H26N+
Molecular Weight376.52 g/mol
Exact Mass376.21
IUPAC Name1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
SMILESCc1c(-c2ccc3c(C(C)C)cccc3[n+]2C)ccc2ccc3ccccc3c12
InChIInChI=1S/C28H26N/c1-18(2)22-10-7-11-26-25(22)16-17-27(29(26)4)23-15-14-21-13-12-20-8-5-6-9-24(20)28(21)19(23)3/h5-18H,1-4H3/q+1
InChIKeyCQINSXBPBBJGLI-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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Related Compounds

5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
CID 170405655
1-propan-2-ylphenanthrene
CID 12628671
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
butane;1-propan-2-ylnaphthalene
CID 157253186
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
CID 166054761
dihydroxy(oxo)phosphanium;1-propan-2-ylnaphthalene
CID 68581235
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole
CID 162247096
9-methyl-10-(1-methylnaphthalen-2-yl)-3,7-dithia-9-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 153422108
1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
CID 166054527

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium?
The IUPAC name of 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium (CID 170405656) is 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium?
The canonical SMILES for 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium is Cc1c(-c2ccc3c(C(C)C)cccc3[n+]2C)ccc2ccc3ccccc3c12.
What is the InChIKey of 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium?
The InChIKey is CQINSXBPBBJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N/c1-18(2)22-10-7-11-26-25(22)16-17-27(29(26)4)23-15-14-21-13-12-20-8-5-6-9-24(20)28(21)19(23)3/h5-18H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium?
1-methyl-2-(4-methylphenanthren-3-yl)-5-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-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 170405656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).