trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride

C18H20ClN3O2 — CID 12988985

IUPACtrimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride
SMILESC[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.[Cl-]
InChIInChI=1S/C18H19N3O2.ClH/c1-21(2,3)11-17(22)19-12-8-9-16-15(10-12)13-6-4-5-7-14(13)18(23)20-16;/h4-10H,11H2,1-3H3,(H-,19,20,22,23);1H
InChIKeyMMUPQNBKQRHLKN-UHFFFAOYSA-N
MW345.83 g/mol
LogP-0.67
Rot. Bonds3

About trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride

trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride (PubChem CID 12988985) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride
PubChem CID12988985
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Nametrimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride
SMILESC[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.[Cl-]
InChIInChI=1S/C18H19N3O2.ClH/c1-21(2,3)11-17(22)19-12-8-9-16-15(10-12)13-6-4-5-7-14(13)18(23)20-16;/h4-10H,11H2,1-3H3,(H-,19,20,22,23);1H
InChIKeyMMUPQNBKQRHLKN-UHFFFAOYSA-N
XLogP-0.67
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride (CID 12988985) is trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride is C[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.[Cl-].
What is the InChIKey of trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride?
The InChIKey is MMUPQNBKQRHLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.ClH/c1-21(2,3)11-17(22)19-12-8-9-16-15(10-12)13-6-4-5-7-14(13)18(23)20-16;/h4-10H,11H2,1-3H3,(H-,19,20,22,23);1H.
What are the key properties of trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride?
trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride has a molecular weight of 345.83 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-oxo-2-[(6-oxo-5H-phenanthridin-2-yl)amino]ethyl]azanium chloride is sourced from PubChem (CID 12988985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).