heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium

C172H246N16O50S+6 — CID 161408097

IUPACheptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium
SMILESCCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCN(CC)CC(C)=O.CC[N+](CC)(CC)CCC(=O)NC.CC[N+](CC)(CC)CCC(=O)OC.CC[N+](CC)(CC)CNC.CC[N+](CC)(CC)COC.CC[N+](CC)(CC)COC(=O)OC.CC[N+](CC)(CC)CSC.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1
InChIInChI=1S/C10H22N2O.C10H22NO2.C9H20NO3.7C9H6O2.C8H21N2.C8H20NO.C8H20NS.7C7H9NO4.C7H15NO/c1-5-12(6-2,7-3)9-8-10(13)11-4;1-5-11(6-2,7-3)9-8-10(12)13-4;1-5-10(6-2,7-3)8-13-9(11)12-4;7*10-9-6-5-7-3-1-2-4-8(7)11-9;1-5-10(6-2,7-3)8-9-4;2*1-5-9(6-2,7-3)8-10-4;7*1-2-7(11)12-8-5(9)3-4-6(8)10;1-4-8(5-2)6-7(3)9/h2*5-9H2,1-4H3;5-8H2,1-4H3;7*1-6H;9H,5-8H2,1-4H3;2*5-8H2,1-4H3;7*2-4H2,1H3;4-6H2,1-3H3/q;2*+1;;;;;;;;3*+1;;;;;;;;/p+1
InChIKeyOSLSXKCWVRAFDS-UHFFFAOYSA-O
MW3369.99 g/mol
LogP22.21
Rot. Bonds50

About heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium

heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium (PubChem CID 161408097) has the molecular formula C172H246N16O50S+6 and a molecular weight of 3369.99 g/mol. Its IUPAC name is heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium.

Molecular Properties

Compound Nameheptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium
PubChem CID161408097
Molecular FormulaC172H246N16O50S+6
Molecular Weight3369.99 g/mol
Exact Mass3367.69
IUPAC Nameheptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium
SMILESCCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCN(CC)CC(C)=O.CC[N+](CC)(CC)CCC(=O)NC.CC[N+](CC)(CC)CCC(=O)OC.CC[N+](CC)(CC)CNC.CC[N+](CC)(CC)COC.CC[N+](CC)(CC)COC(=O)OC.CC[N+](CC)(CC)CSC.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1
InChIInChI=1S/C10H22N2O.C10H22NO2.C9H20NO3.7C9H6O2.C8H21N2.C8H20NO.C8H20NS.7C7H9NO4.C7H15NO/c1-5-12(6-2,7-3)9-8-10(13)11-4;1-5-11(6-2,7-3)9-8-10(12)13-4;1-5-10(6-2,7-3)8-13-9(11)12-4;7*10-9-6-5-7-3-1-2-4-8(7)11-9;1-5-10(6-2,7-3)8-9-4;2*1-5-9(6-2,7-3)8-10-4;7*1-2-7(11)12-8-5(9)3-4-6(8)10;1-4-8(5-2)6-7(3)9/h2*5-9H2,1-4H3;5-8H2,1-4H3;7*1-6H;9H,5-8H2,1-4H3;2*5-8H2,1-4H3;7*2-4H2,1H3;4-6H2,1-3H3/q;2*+1;;;;;;;;3*+1;;;;;;;;/p+1
InChIKeyOSLSXKCWVRAFDS-UHFFFAOYSA-O
XLogP22.21
TPSA789.73 Ų
H-Bond Donors2
H-Bond Acceptors53
Rotatable Bonds50
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003369.99
LogP ≤ 522.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium?
The IUPAC name of heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium (CID 161408097) is heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium.
What is the SMILES notation for heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium?
The canonical SMILES for heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium is CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCN(CC)CC(C)=O.CC[N+](CC)(CC)CCC(=O)NC.CC[N+](CC)(CC)CCC(=O)OC.CC[N+](CC)(CC)CNC.CC[N+](CC)(CC)COC.CC[N+](CC)(CC)COC(=O)OC.CC[N+](CC)(CC)CSC.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.
What is the InChIKey of heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium?
The InChIKey is OSLSXKCWVRAFDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22N2O.C10H22NO2.C9H20NO3.7C9H6O2.C8H21N2.C8H20NO.C8H20NS.7C7H9NO4.C7H15NO/c1-5-12(6-2,7-3)9-8-10(13)11-4;1-5-11(6-2,7-3)9-8-10(12)13-4;1-5-10(6-2,7-3)8-13-9(11)12-4;7*10-9-6-5-7-3-1-2-4-8(7)11-9;1-5-10(6-2,7-3)8-9-4;2*1-5-9(6-2,7-3)8-10-4;7*1-2-7(11)12-8-5(9)3-4-6(8)10;1-4-8(5-2)6-7(3)9/h2*5-9H2,1-4H3;5-8H2,1-4H3;7*1-6H;9H,5-8H2,1-4H3;2*5-8H2,1-4H3;7*2-4H2,1H3;4-6H2,1-3H3/q;2*+1;;;;;;;;3*+1;;;;;;;;/p+1.
What are the key properties of heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium?
heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium has a molecular weight of 3369.99 g/mol, XLogP of 22.21, 50 rotatable bonds, 2 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(chromen-2-one);1-(diethylamino)propan-2-one;heptakis((2,5-dioxopyrrolidin-1-yl) propanoate);triethyl(methoxycarbonyloxymethyl)azanium;triethyl(methoxymethyl)azanium;triethyl-(3-methoxy-3-oxopropyl)azanium;triethyl(methylaminomethyl)azanium;triethyl-[3-(methylamino)-3-oxopropyl]azanium;triethyl(methylsulfanylmethyl)azanium is sourced from PubChem (CID 161408097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).