dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate

C34H30N3O5+ — CID 10770880

IUPACdimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate
SMILESCOC(=O)c1ccc2ccc3c(OCCCCC[n+]4cc5ccccc5c5ccccc54)cc(C(=O)OC)nc3c2n1
InChIInChI=1S/C34H30N3O5/c1-40-33(38)27-17-15-22-14-16-26-30(20-28(34(39)41-2)36-32(26)31(22)35-27)42-19-9-3-8-18-37-21-23-10-4-5-11-24(23)25-12-6-7-13-29(25)37/h4-7,10-17,20-21H,3,8-9,18-19H2,1-2H3/q+1
InChIKeyGDXKOLIKXJFTEZ-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.20
Rot. Bonds9

About dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate

dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate (PubChem CID 10770880) has the molecular formula C34H30N3O5+ and a molecular weight of 560.63 g/mol. Its IUPAC name is dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate
PubChem CID10770880
Molecular FormulaC34H30N3O5+
Molecular Weight560.63 g/mol
Exact Mass560.22
IUPAC Namedimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate
SMILESCOC(=O)c1ccc2ccc3c(OCCCCC[n+]4cc5ccccc5c5ccccc54)cc(C(=O)OC)nc3c2n1
InChIInChI=1S/C34H30N3O5/c1-40-33(38)27-17-15-22-14-16-26-30(20-28(34(39)41-2)36-32(26)31(22)35-27)42-19-9-3-8-18-37-21-23-10-4-5-11-24(23)25-12-6-7-13-29(25)37/h4-7,10-17,20-21H,3,8-9,18-19H2,1-2H3/q+1
InChIKeyGDXKOLIKXJFTEZ-UHFFFAOYSA-N
XLogP6.20
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate with MolForge

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Related Compounds

methyl 8-phenanthridin-5-ium-5-yloctanoate iodide
CID 11798295
methyl 4-methoxy-8-propoxyquinoline-2-carboxylate
CID 102941864
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate
CID 11462395
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
methyl 8-chloro-4-methoxyquinoline-2-carboxylate
CID 53419812
methyl 4-methoxy-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10612292
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
CID 118870340
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
methyl 8-fluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102941932
methyl 8-(N,2-dimethylanilino)-4-phenylmethoxyquinoline-2-carboxylate
CID 157317010
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate?
The IUPAC name of dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate (CID 10770880) is dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate?
The canonical SMILES for dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate is COC(=O)c1ccc2ccc3c(OCCCCC[n+]4cc5ccccc5c5ccccc54)cc(C(=O)OC)nc3c2n1.
What is the InChIKey of dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate?
The InChIKey is GDXKOLIKXJFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N3O5/c1-40-33(38)27-17-15-22-14-16-26-30(20-28(34(39)41-2)36-32(26)31(22)35-27)42-19-9-3-8-18-37-21-23-10-4-5-11-24(23)25-12-6-7-13-29(25)37/h4-7,10-17,20-21H,3,8-9,18-19H2,1-2H3/q+1.
What are the key properties of dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate?
dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate has a molecular weight of 560.63 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate is sourced from PubChem (CID 10770880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).