2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium

C38H43F3N6O2+2 — CID 163953778

IUPAC2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium
SMILESCCC(N)C(=O)NCC[N+](C)(CCCC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)C(F)(F)F
InChIInChI=1S/C38H41F3N6O2/c1-3-33(44)37(49)45-19-21-47(2,38(39,40)41)20-7-10-35(48)26-13-11-25(12-14-26)24-46-34-23-29(43)16-18-31(34)30-17-15-28(42)22-32(30)36(46)27-8-5-4-6-9-27/h4-6,8-9,11-18,22-23,33,43H,3,7,10,19-21,24,42,44H2,1-2H3/p+2
InChIKeyKIBBIOITZBWXTI-UHFFFAOYSA-P
MW672.80 g/mol
LogP5.94
Rot. Bonds13

About 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium

2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium (PubChem CID 163953778) has the molecular formula C38H43F3N6O2+2 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium.

Molecular Properties

Compound Name2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium
PubChem CID163953778
Molecular FormulaC38H43F3N6O2+2
Molecular Weight672.80 g/mol
Exact Mass672.34
IUPAC Name2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium
SMILESCCC(N)C(=O)NCC[N+](C)(CCCC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)C(F)(F)F
InChIInChI=1S/C38H41F3N6O2/c1-3-33(44)37(49)45-19-21-47(2,38(39,40)41)20-7-10-35(48)26-13-11-25(12-14-26)24-46-34-23-29(43)16-18-31(34)30-17-15-28(42)22-32(30)36(46)27-8-5-4-6-9-27/h4-6,8-9,11-18,22-23,33,43H,3,7,10,19-21,24,42,44H2,1-2H3/p+2
InChIKeyKIBBIOITZBWXTI-UHFFFAOYSA-P
XLogP5.94
TPSA128.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium with MolForge

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Related Compounds

6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
CID 173155956
2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 134530835
5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 136901692
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;hydrochloride
CID 11640676
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
CID 158293274
CID 158293274
1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one
CID 89340926

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium?
The IUPAC name of 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium (CID 163953778) is 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium.
What is the SMILES notation for 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium?
The canonical SMILES for 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium is CCC(N)C(=O)NCC[N+](C)(CCCC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)C(F)(F)F.
What is the InChIKey of 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium?
The InChIKey is KIBBIOITZBWXTI-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H41F3N6O2/c1-3-33(44)37(49)45-19-21-47(2,38(39,40)41)20-7-10-35(48)26-13-11-25(12-14-26)24-46-34-23-29(43)16-18-31(34)30-17-15-28(42)22-32(30)36(46)27-8-5-4-6-9-27/h4-6,8-9,11-18,22-23,33,43H,3,7,10,19-21,24,42,44H2,1-2H3/p+2.
What are the key properties of 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium?
2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium has a molecular weight of 672.80 g/mol, XLogP of 5.94, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium is sourced from PubChem (CID 163953778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).