[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C37H45N6O7+ — CID 138520925

IUPAC[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H44N6O7/c1-5-41(6-2)23-13-15-27-29(17-23)49-30-18-24(42(7-3)8-4)14-16-28(30)32(27)25-11-9-10-12-26(25)36(48)38-19-22-20-43(40-39-22)37-35(47)34(46)33(45)31(21-44)50-37/h9-18,20,31,33-35,37,44-47H,5-8,19,21H2,1-4H3/p+1/t31-,33-,34+,35-,37-/m1/s1
InChIKeyVTOABPVXKXBGNX-NVCDLKHVSA-O
MW685.80 g/mol
LogP2.36
Rot. Bonds11

About [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 138520925) has the molecular formula C37H45N6O7+ and a molecular weight of 685.80 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID138520925
Molecular FormulaC37H45N6O7+
Molecular Weight685.80 g/mol
Exact Mass685.33
IUPAC Name[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H44N6O7/c1-5-41(6-2)23-13-15-27-29(17-23)49-30-18-24(42(7-3)8-4)14-16-28(30)32(27)25-11-9-10-12-26(25)36(48)38-19-22-20-43(40-39-22)37-35(47)34(46)33(45)31(21-44)50-37/h9-18,20,31,33-35,37,44-47H,5-8,19,21H2,1-4H3/p+1/t31-,33-,34+,35-,37-/m1/s1
InChIKeyVTOABPVXKXBGNX-NVCDLKHVSA-O
XLogP2.36
TPSA169.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 89297535
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102230952
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 138520925) is [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is VTOABPVXKXBGNX-NVCDLKHVSA-O. The full InChI is InChI=1S/C37H44N6O7/c1-5-41(6-2)23-13-15-27-29(17-23)49-30-18-24(42(7-3)8-4)14-16-28(30)32(27)25-11-9-10-12-26(25)36(48)38-19-22-20-43(40-39-22)37-35(47)34(46)33(45)31(21-44)50-37/h9-18,20,31,33-35,37,44-47H,5-8,19,21H2,1-4H3/p+1/t31-,33-,34+,35-,37-/m1/s1.
What are the key properties of [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 685.80 g/mol, XLogP of 2.36, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 138520925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).