2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate

C23H27NO3 — CID 139190110

IUPAC2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate
SMILESCC1(C)CC(=O)C([C@@H]2c3ccccc3-c3ccccc3[N+]2(C)C)=C([O-])C1.O
InChIInChI=1S/C23H25NO2.H2O/c1-23(2)13-19(25)21(20(26)14-23)22-17-11-6-5-9-15(17)16-10-7-8-12-18(16)24(22,3)4;/h5-12,22H,13-14H2,1-4H3;1H2/t22-;/m0./s1
InChIKeyRSRJEDZIEDHMRZ-FTBISJDPSA-N
MW365.47 g/mol
LogP3.15
Rot. Bonds1

About 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate

2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate (PubChem CID 139190110) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate.

Molecular Properties

Compound Name2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate
PubChem CID139190110
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate
SMILESCC1(C)CC(=O)C([C@@H]2c3ccccc3-c3ccccc3[N+]2(C)C)=C([O-])C1.O
InChIInChI=1S/C23H25NO2.H2O/c1-23(2)13-19(25)21(20(26)14-23)22-17-11-6-5-9-15(17)16-10-7-8-12-18(16)24(22,3)4;/h5-12,22H,13-14H2,1-4H3;1H2/t22-;/m0./s1
InChIKeyRSRJEDZIEDHMRZ-FTBISJDPSA-N
XLogP3.15
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-6-phenyl-6H-phenanthridin-5-ium iodide
CID 24841234
2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate
CID 102455669
10-(2-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3113144
dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate
CID 139135359
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate
CID 25172718
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264
4-(2-chlorophenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinazoline-2,5-dione
CID 4017936
5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 118723054
(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1118731

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate?
The IUPAC name of 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate (CID 139190110) is 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate.
What is the SMILES notation for 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate?
The canonical SMILES for 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate is CC1(C)CC(=O)C([C@@H]2c3ccccc3-c3ccccc3[N+]2(C)C)=C([O-])C1.O.
What is the InChIKey of 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate?
The InChIKey is RSRJEDZIEDHMRZ-FTBISJDPSA-N. The full InChI is InChI=1S/C23H25NO2.H2O/c1-23(2)13-19(25)21(20(26)14-23)22-17-11-6-5-9-15(17)16-10-7-8-12-18(16)24(22,3)4;/h5-12,22H,13-14H2,1-4H3;1H2/t22-;/m0./s1.
What are the key properties of 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate?
2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate has a molecular weight of 365.47 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate is sourced from PubChem (CID 139190110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).