[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C30H37N4O2+ — CID 15487029

IUPAC[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NCCN)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H36N4O2/c1-5-33(6-2)21-13-15-25-27(19-21)36-28-20-22(34(7-3)8-4)14-16-26(28)29(25)23-11-9-10-12-24(23)30(35)32-18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3/p+1
InChIKeyGIZNJVLJNBRKOD-UHFFFAOYSA-O
MW485.65 g/mol
LogP4.55
Rot. Bonds9

About [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 15487029) has the molecular formula C30H37N4O2+ and a molecular weight of 485.65 g/mol. Its IUPAC name is [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID15487029
Molecular FormulaC30H37N4O2+
Molecular Weight485.65 g/mol
Exact Mass485.29
IUPAC Name[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NCCN)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H36N4O2/c1-5-33(6-2)21-13-15-25-27(19-21)36-28-20-22(34(7-3)8-4)14-16-26(28)29(25)23-11-9-10-12-24(23)30(35)32-18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3/p+1
InChIKeyGIZNJVLJNBRKOD-UHFFFAOYSA-O
XLogP4.55
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 89297535
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995

Frequently Asked Questions

What is the IUPAC name of [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 15487029) is [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCCN)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is GIZNJVLJNBRKOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N4O2/c1-5-33(6-2)21-13-15-25-27(19-21)36-28-20-22(34(7-3)8-4)14-16-26(28)29(25)23-11-9-10-12-24(23)30(35)32-18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3/p+1.
What are the key properties of [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 485.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 15487029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).