lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane

C60H64LiN3O7S5 — CID 159158034

IUPAClithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
SMILESC.CCCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.O=S(=O)([O-])CCCSC(=S)C1c2ccccc2N(Cc2ccccc2)c2ccccc21.[Li+]
InChIInChI=1S/C35H38N2O4S2.C24H23NO3S3.CH4.Li/c1-2-3-23-42-35(43-24-13-5-8-20-33(40)41-37-31(38)21-22-32(37)39)34-27-16-9-11-18-29(27)36(25-26-14-6-4-7-15-26)30-19-12-10-17-28(30)34;26-31(27,28)16-8-15-30-24(29)23-19-11-4-6-13-21(19)25(17-18-9-2-1-3-10-18)22-14-7-5-12-20(22)23;;/h4,6-7,9-12,14-19H,2-3,5,8,13,20-25H2,1H3;1-7,9-14,23H,8,15-17H2,(H,26,27,28);1H4;/q;;;+1/p-1
InChIKeyKKDFWRYQBNRGEU-UHFFFAOYSA-M
MW1106.46 g/mol
LogP11.60
Rot. Bonds21

About lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane

lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane (PubChem CID 159158034) has the molecular formula C60H64LiN3O7S5 and a molecular weight of 1106.46 g/mol. Its IUPAC name is lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane.

Molecular Properties

Compound Namelithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
PubChem CID159158034
Molecular FormulaC60H64LiN3O7S5
Molecular Weight1106.46 g/mol
Exact Mass1105.35
IUPAC Namelithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
SMILESC.CCCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.O=S(=O)([O-])CCCSC(=S)C1c2ccccc2N(Cc2ccccc2)c2ccccc21.[Li+]
InChIInChI=1S/C35H38N2O4S2.C24H23NO3S3.CH4.Li/c1-2-3-23-42-35(43-24-13-5-8-20-33(40)41-37-31(38)21-22-32(37)39)34-27-16-9-11-18-29(27)36(25-26-14-6-4-7-15-26)30-19-12-10-17-28(30)34;26-31(27,28)16-8-15-30-24(29)23-19-11-4-6-13-21(19)25(17-18-9-2-1-3-10-18)22-14-7-5-12-20(22)23;;/h4,6-7,9-12,14-19H,2-3,5,8,13,20-25H2,1H3;1-7,9-14,23H,8,15-17H2,(H,26,27,28);1H4;/q;;;+1/p-1
InChIKeyKKDFWRYQBNRGEU-UHFFFAOYSA-M
XLogP11.60
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.46
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane with MolForge

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Related Compounds

3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
CID 161259340
(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate
CID 91083645
4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid
CID 58100781
6-[(10-benzylacridin-9-ylidene)-(3-methoxysulfanylpropylsulfanyl)methyl]sulfanylhexanehydrazide
CID 163468752
N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide
CID 59215570
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
CID 20769447
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 3-[9-[methylsulfanyl-[3-(trioxidanylsulfanyl)propylsulfanyl]methylidene]acridin-10-yl]propyl carbonate
CID 59539890
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
CID 163884086
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072

Frequently Asked Questions

What is the IUPAC name of lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane?
The IUPAC name of lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane (CID 159158034) is lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane.
What is the SMILES notation for lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane?
The canonical SMILES for lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane is C.CCCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.O=S(=O)([O-])CCCSC(=S)C1c2ccccc2N(Cc2ccccc2)c2ccccc21.[Li+].
What is the InChIKey of lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane?
The InChIKey is KKDFWRYQBNRGEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N2O4S2.C24H23NO3S3.CH4.Li/c1-2-3-23-42-35(43-24-13-5-8-20-33(40)41-37-31(38)21-22-32(37)39)34-27-16-9-11-18-29(27)36(25-26-14-6-4-7-15-26)30-19-12-10-17-28(30)34;26-31(27,28)16-8-15-30-24(29)23-19-11-4-6-13-21(19)25(17-18-9-2-1-3-10-18)22-14-7-5-12-20(22)23;;/h4,6-7,9-12,14-19H,2-3,5,8,13,20-25H2,1H3;1-7,9-14,23H,8,15-17H2,(H,26,27,28);1H4;/q;;;+1/p-1.
What are the key properties of lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane?
lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane has a molecular weight of 1106.46 g/mol, XLogP of 11.60, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane is sourced from PubChem (CID 159158034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).