2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

C60H84N6O4S2 — CID 102142575

IUPAC2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(N4CCN(CCCCCCCCCCSSCCCCCCCCCCN5CCN(c6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)CC5)CC4)ccc(c23)C1=O
InChIInChI=1S/C60H84N6O4S2/c1-3-5-35-65-57(67)49-27-23-25-47-53(31-29-51(55(47)49)59(65)69)63-41-37-61(38-42-63)33-19-15-11-7-9-13-17-21-45-71-72-46-22-18-14-10-8-12-16-20-34-62-39-43-64(44-40-62)54-32-30-52-56-48(54)26-24-28-50(56)58(68)66(60(52)70)36-6-4-2/h23-32H,3-22,33-46H2,1-2H3
InChIKeyCFGMBMMABQETPO-UHFFFAOYSA-N
MW1017.50 g/mol
LogP13.35
Rot. Bonds31

About 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102142575) has the molecular formula C60H84N6O4S2 and a molecular weight of 1017.50 g/mol. Its IUPAC name is 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID102142575
Molecular FormulaC60H84N6O4S2
Molecular Weight1017.50 g/mol
Exact Mass1016.60
IUPAC Name2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(N4CCN(CCCCCCCCCCSSCCCCCCCCCCN5CCN(c6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)CC5)CC4)ccc(c23)C1=O
InChIInChI=1S/C60H84N6O4S2/c1-3-5-35-65-57(67)49-27-23-25-47-53(31-29-51(55(47)49)59(65)69)63-41-37-61(38-42-63)33-19-15-11-7-9-13-17-21-45-71-72-46-22-18-14-10-8-12-16-20-34-62-39-43-64(44-40-62)54-32-30-52-56-48(54)26-24-28-50(56)58(68)66(60(52)70)36-6-4-2/h23-32H,3-22,33-46H2,1-2H3
InChIKeyCFGMBMMABQETPO-UHFFFAOYSA-N
XLogP13.35
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.50
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 101487973
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
CID 18757976
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
CID 67836671

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 102142575) is 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(N4CCN(CCCCCCCCCCSSCCCCCCCCCCN5CCN(c6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)CC5)CC4)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CFGMBMMABQETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84N6O4S2/c1-3-5-35-65-57(67)49-27-23-25-47-53(31-29-51(55(47)49)59(65)69)63-41-37-61(38-42-63)33-19-15-11-7-9-13-17-21-45-71-72-46-22-18-14-10-8-12-16-20-34-62-39-43-64(44-40-62)54-32-30-52-56-48(54)26-24-28-50(56)58(68)66(60(52)70)36-6-4-2/h23-32H,3-22,33-46H2,1-2H3.
What are the key properties of 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1017.50 g/mol, XLogP of 13.35, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102142575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).