[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium

C49H76N3O3+ — CID 164543982

IUPAC[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCCCCCCCCCCCCCCCCCN(CCOC)C(O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C49H76N3O3/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-52(36-37-54-6)49(53)43-30-27-26-29-42(43)48-44-33-31-40(50(8-2)9-3)38-46(44)55-47-39-41(32-34-45(47)48)51(10-4)11-5/h26-27,29-34,38-39,49,53H,7-25,28,35-37H2,1-6H3/q+1
InChIKeyKNROQPQVELGFNE-UHFFFAOYSA-N
MW755.16 g/mol
LogP12.06
Rot. Bonds28

About [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 164543982) has the molecular formula C49H76N3O3+ and a molecular weight of 755.16 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID164543982
Molecular FormulaC49H76N3O3+
Molecular Weight755.16 g/mol
Exact Mass754.59
IUPAC Name[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCCCCCCCCCCCCCCCCCN(CCOC)C(O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C49H76N3O3/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-52(36-37-54-6)49(53)43-30-27-26-29-42(43)48-44-33-31-40(50(8-2)9-3)38-46(44)55-47-39-41(32-34-45(47)48)51(10-4)11-5/h26-27,29-34,38-39,49,53H,7-25,28,35-37H2,1-6H3/q+1
InChIKeyKNROQPQVELGFNE-UHFFFAOYSA-N
XLogP12.06
TPSA52.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.16
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[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
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 164543982) is [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCCCCCCCCCCCCCCCCCN(CCOC)C(O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.
What is the InChIKey of [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is KNROQPQVELGFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N3O3/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-52(36-37-54-6)49(53)43-30-27-26-29-42(43)48-44-33-31-40(50(8-2)9-3)38-46(44)55-47-39-41(32-34-45(47)48)51(10-4)11-5/h26-27,29-34,38-39,49,53H,7-25,28,35-37H2,1-6H3/q+1.
What are the key properties of [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 755.16 g/mol, XLogP of 12.06, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 164543982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).