N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide

C42H46N4O8S2 — CID 126487155

IUPACN-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
SMILESCN(CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)CCOCCOCCN(C)CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C42H46N4O8S2/c1-45(17-15-43-39(47)27-53-29-11-13-37-33(25-29)41(49)31-7-3-5-9-35(31)55-37)19-21-51-23-24-52-22-20-46(2)18-16-44-40(48)28-54-30-12-14-38-34(26-30)42(50)32-8-4-6-10-36(32)56-38/h3-14,25-26H,15-24,27-28H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyIJHNINHGVIRUJU-UHFFFAOYSA-N
MW798.98 g/mol
LogP4.73
Rot. Bonds21

About N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide

N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide (PubChem CID 126487155) has the molecular formula C42H46N4O8S2 and a molecular weight of 798.98 g/mol. Its IUPAC name is N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
PubChem CID126487155
Molecular FormulaC42H46N4O8S2
Molecular Weight798.98 g/mol
Exact Mass798.28
IUPAC NameN-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
SMILESCN(CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)CCOCCOCCN(C)CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C42H46N4O8S2/c1-45(17-15-43-39(47)27-53-29-11-13-37-33(25-29)41(49)31-7-3-5-9-35(31)55-37)19-21-51-23-24-52-22-20-46(2)18-16-44-40(48)28-54-30-12-14-38-34(26-30)42(50)32-8-4-6-10-36(32)56-38/h3-14,25-26H,15-24,27-28H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyIJHNINHGVIRUJU-UHFFFAOYSA-N
XLogP4.73
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
CID 134485214
2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 137384220
CID 174036817
CID 174036817
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
CID 171830964
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide?
The IUPAC name of N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide (CID 126487155) is N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide.
What is the SMILES notation for N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide?
The canonical SMILES for N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide is CN(CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)CCOCCOCCN(C)CCNC(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide?
The InChIKey is IJHNINHGVIRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O8S2/c1-45(17-15-43-39(47)27-53-29-11-13-37-33(25-29)41(49)31-7-3-5-9-35(31)55-37)19-21-51-23-24-52-22-20-46(2)18-16-44-40(48)28-54-30-12-14-38-34(26-30)42(50)32-8-4-6-10-36(32)56-38/h3-14,25-26H,15-24,27-28H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide?
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide has a molecular weight of 798.98 g/mol, XLogP of 4.73, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide is sourced from PubChem (CID 126487155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).