[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium

C39H45N4O4+ — CID 121246718

IUPAC[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
SMILESCCC/[N+](CC)=c1\ccc2c(-c3ccccc3C(=O)OCCCNC(=O)c3ccc(N)cc3)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C39H44N4O4/c1-5-23-43(8-4)30-19-21-34-36(26-30)47-35-25-29(42(6-2)7-3)18-20-33(35)37(34)31-12-9-10-13-32(31)39(45)46-24-11-22-41-38(44)27-14-16-28(40)17-15-27/h9-10,12-21,25-26H,5-8,11,22-24H2,1-4H3,(H2-,40,41,44)/p+1
InChIKeyUASPNWUEAMMDMW-UHFFFAOYSA-O
MW633.81 g/mol
LogP6.81
Rot. Bonds13

About [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium

[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium (PubChem CID 121246718) has the molecular formula C39H45N4O4+ and a molecular weight of 633.81 g/mol. Its IUPAC name is [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium.

Molecular Properties

Compound Name[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
PubChem CID121246718
Molecular FormulaC39H45N4O4+
Molecular Weight633.81 g/mol
Exact Mass633.34
IUPAC Name[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
SMILESCCC/[N+](CC)=c1\ccc2c(-c3ccccc3C(=O)OCCCNC(=O)c3ccc(N)cc3)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C39H44N4O4/c1-5-23-43(8-4)30-19-21-34-36(26-30)47-35-25-29(42(6-2)7-3)18-20-33(35)37(34)31-12-9-10-13-32(31)39(45)46-24-11-22-41-38(44)27-14-16-28(40)17-15-27/h9-10,12-21,25-26H,5-8,11,22-24H2,1-4H3,(H2-,40,41,44)/p+1
InChIKeyUASPNWUEAMMDMW-UHFFFAOYSA-O
XLogP6.81
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium with MolForge

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Related Compounds

[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810

Frequently Asked Questions

What is the IUPAC name of [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium?
The IUPAC name of [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium (CID 121246718) is [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium.
What is the SMILES notation for [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium?
The canonical SMILES for [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium is CCC/[N+](CC)=c1\ccc2c(-c3ccccc3C(=O)OCCCNC(=O)c3ccc(N)cc3)c3ccc(N(CC)CC)cc3oc-2c1.
What is the InChIKey of [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium?
The InChIKey is UASPNWUEAMMDMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44N4O4/c1-5-23-43(8-4)30-19-21-34-36(26-30)47-35-25-29(42(6-2)7-3)18-20-33(35)37(34)31-12-9-10-13-32(31)39(45)46-24-11-22-41-38(44)27-14-16-28(40)17-15-27/h9-10,12-21,25-26H,5-8,11,22-24H2,1-4H3,(H2-,40,41,44)/p+1.
What are the key properties of [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium?
[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium has a molecular weight of 633.81 g/mol, XLogP of 6.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium is sourced from PubChem (CID 121246718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).