5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]

C28H34N+ — CID 153452485

IUPAC5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]
SMILESCc1cc(C)c(C)c(-c2c3c(c4ccccc4[n+]2C)CCC2(CCCCC2)C3)c1
InChIInChI=1S/C28H34N/c1-19-16-20(2)21(3)24(17-19)27-25-18-28(13-8-5-9-14-28)15-12-22(25)23-10-6-7-11-26(23)29(27)4/h6-7,10-11,16-17H,5,8-9,12-15,18H2,1-4H3/q+1
InChIKeyKMBTUKYLBHMGMQ-UHFFFAOYSA-N
MW384.59 g/mol
LogP6.70
Rot. Bonds1

About 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]

5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] (PubChem CID 153452485) has the molecular formula C28H34N+ and a molecular weight of 384.59 g/mol. Its IUPAC name is 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane].

Molecular Properties

Compound Name5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]
PubChem CID153452485
Molecular FormulaC28H34N+
Molecular Weight384.59 g/mol
Exact Mass384.27
IUPAC Name5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]
SMILESCc1cc(C)c(C)c(-c2c3c(c4ccccc4[n+]2C)CCC2(CCCCC2)C3)c1
InChIInChI=1S/C28H34N/c1-19-16-20(2)21(3)24(17-19)27-25-18-28(13-8-5-9-14-28)15-12-22(25)23-10-6-7-11-26(23)29(27)4/h6-7,10-11,16-17H,5,8-9,12-15,18H2,1-4H3/q+1
InChIKeyKMBTUKYLBHMGMQ-UHFFFAOYSA-N
XLogP6.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] with MolForge

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Related Compounds

4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
1,3,5,7,7-pentamethyl-6-(2,3,5-trimethylphenyl)indeno[2,1-c]quinolin-5-ium
CID 167354370
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
CID 153452442
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
3,5-dimethyl-2-(10-methylacridin-10-ium-9-yl)phenol
CID 154709083
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]?
The IUPAC name of 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] (CID 153452485) is 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane].
What is the SMILES notation for 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]?
The canonical SMILES for 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] is Cc1cc(C)c(C)c(-c2c3c(c4ccccc4[n+]2C)CCC2(CCCCC2)C3)c1.
What is the InChIKey of 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]?
The InChIKey is KMBTUKYLBHMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N/c1-19-16-20(2)21(3)24(17-19)27-25-18-28(13-8-5-9-14-28)15-12-22(25)23-10-6-7-11-26(23)29(27)4/h6-7,10-11,16-17H,5,8-9,12-15,18H2,1-4H3/q+1.
What are the key properties of 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]?
5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] has a molecular weight of 384.59 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane] is sourced from PubChem (CID 153452485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).