trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium

C25H38N3O3+ — CID 87438490

IUPACtrimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc2c(c1)CN([O-])c1cc(OCCC[N+](C)(C)C)ccc1-2
InChIInChI=1S/C25H38N3O3/c1-27(2,3)13-7-15-30-21-9-11-23-20(17-21)19-26(29)25-18-22(10-12-24(23)25)31-16-8-14-28(4,5)6/h9-12,17-18H,7-8,13-16,19H2,1-6H3/q+1
InChIKeyBUHQCUZENYGJAJ-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.12
Rot. Bonds10

About trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium

trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium (PubChem CID 87438490) has the molecular formula C25H38N3O3+ and a molecular weight of 428.60 g/mol. Its IUPAC name is trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium
PubChem CID87438490
Molecular FormulaC25H38N3O3+
Molecular Weight428.60 g/mol
Exact Mass428.29
IUPAC Nametrimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc2c(c1)CN([O-])c1cc(OCCC[N+](C)(C)C)ccc1-2
InChIInChI=1S/C25H38N3O3/c1-27(2,3)13-7-15-30-21-9-11-23-20(17-21)19-26(29)25-18-22(10-12-24(23)25)31-16-8-14-28(4,5)6/h9-12,17-18H,7-8,13-16,19H2,1-6H3/q+1
InChIKeyBUHQCUZENYGJAJ-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[[7-[2-(trimethylazaniumyl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]azanium
CID 11545195
trimethyl-[3-[9-oxo-6-[3-(trimethylazaniumyl)propoxy]fluoren-2-yl]oxypropyl]azanium
CID 57439338
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
CID 168996417
N-methyl-3-[[6-[3-(methylamino)propoxy]-9H-fluoren-2-yl]oxy]propan-1-amine
CID 57439214
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
2-[[7-[2-(dimethylamino)ethoxy]-9H-fluoren-2-yl]oxy]-N,N-dimethylethanamine
CID 11393658
N-propyl-3-[[7-[3-(propylamino)propoxy]-9H-fluoren-2-yl]oxy]propan-1-amine
CID 11463619
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium (CID 87438490) is trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium is C[N+](C)(C)CCCOc1ccc2c(c1)CN([O-])c1cc(OCCC[N+](C)(C)C)ccc1-2.
What is the InChIKey of trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium?
The InChIKey is BUHQCUZENYGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N3O3/c1-27(2,3)13-7-15-30-21-9-11-23-20(17-21)19-26(29)25-18-22(10-12-24(23)25)31-16-8-14-28(4,5)6/h9-12,17-18H,7-8,13-16,19H2,1-6H3/q+1.
What are the key properties of trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium?
trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium has a molecular weight of 428.60 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[5-oxido-3-[3-(trimethylazaniumyl)propoxy]-6H-phenanthridin-8-yl]oxy]propyl]azanium is sourced from PubChem (CID 87438490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).