diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium

C35H44N3O5+ — CID 58174025

IUPACdiethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C35H43N3O5/c1-5-38(6-2)26-16-18-30-32(24-26)43-31-23-25(3)15-17-29(31)33(30)27-13-9-10-14-28(27)34(40)37(4)20-22-42-35(41)36-19-11-7-8-12-21-39/h9-10,13-18,23-24,39H,5-8,11-12,19-22H2,1-4H3/p+1
InChIKeyJKROKJWMGMRHOH-UHFFFAOYSA-O
MW586.75 g/mol
LogP5.68
Rot. Bonds13

About diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium

diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium (PubChem CID 58174025) has the molecular formula C35H44N3O5+ and a molecular weight of 586.75 g/mol. Its IUPAC name is diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
PubChem CID58174025
Molecular FormulaC35H44N3O5+
Molecular Weight586.75 g/mol
Exact Mass586.33
IUPAC Namediethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C35H43N3O5/c1-5-38(6-2)26-16-18-30-32(24-26)43-31-23-25(3)15-17-29(31)33(30)27-13-9-10-14-28(27)34(40)37(4)20-22-42-35(41)36-19-11-7-8-12-21-39/h9-10,13-18,23-24,39H,5-8,11-12,19-22H2,1-4H3/p+1
InChIKeyJKROKJWMGMRHOH-UHFFFAOYSA-O
XLogP5.68
TPSA95.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174024
[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
CID 58174039
diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium
CID 157170794
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
CID 91043182
[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-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288

Frequently Asked Questions

What is the IUPAC name of diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The IUPAC name of diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium (CID 58174025) is diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium.
What is the SMILES notation for diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The canonical SMILES for diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c3ccc(C)cc3oc-2c1.
What is the InChIKey of diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The InChIKey is JKROKJWMGMRHOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H43N3O5/c1-5-38(6-2)26-16-18-30-32(24-26)43-31-23-25(3)15-17-29(31)33(30)27-13-9-10-14-28(27)34(40)37(4)20-22-42-35(41)36-19-11-7-8-12-21-39/h9-10,13-18,23-24,39H,5-8,11-12,19-22H2,1-4H3/p+1.
What are the key properties of diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium has a molecular weight of 586.75 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium is sourced from PubChem (CID 58174025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).