4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol

C41H94N10S — CID 10129588

IUPAC4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol
SMILESCCNCCCCNCCCCNCCCCNCCCCNCCC(CS)CNCCCCNCCCCNCCCCNCCCCNCC
InChIInChI=1S/C41H94N10S/c1-3-42-22-5-7-24-44-26-9-11-28-46-30-13-14-32-48-34-17-18-36-50-38-21-41(40-52)39-51-37-20-19-35-49-33-16-15-31-47-29-12-10-27-45-25-8-6-23-43-4-2/h41-52H,3-40H2,1-2H3
InChIKeyCDWWDMVQVNERBE-UHFFFAOYSA-N
MW759.34 g/mol
LogP4.10
Rot. Bonds48

About 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol

4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol (PubChem CID 10129588) has the molecular formula C41H94N10S and a molecular weight of 759.34 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol
PubChem CID10129588
Molecular FormulaC41H94N10S
Molecular Weight759.34 g/mol
Exact Mass758.74
IUPAC Name4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol
SMILESCCNCCCCNCCCCNCCCCNCCCCNCCC(CS)CNCCCCNCCCCNCCCCNCCCCNCC
InChIInChI=1S/C41H94N10S/c1-3-42-22-5-7-24-44-26-9-11-28-46-30-13-14-32-48-34-17-18-36-50-38-21-41(40-52)39-51-37-20-19-35-49-33-16-15-31-47-29-12-10-27-45-25-8-6-23-43-4-2/h41-52H,3-40H2,1-2H3
InChIKeyCDWWDMVQVNERBE-UHFFFAOYSA-N
XLogP4.10
TPSA120.30 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.34
LogP ≤ 54.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol with MolForge

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Related Compounds

N-[3-(ethylamino)propyl]-N'-(2-ethylbutyl)butane-1,4-diamine
CID 58965152
2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol
CID 166890518
(2S)-4-(ethylamino)-1-[4-[4-(ethylamino)butylamino]butylamino]butan-2-ol
CID 155469178
2-(butylaminomethyl)butane-1-thiol
CID 142660120
N-ethyl-N'-[9-(ethylamino)nonyl]nonane-1,9-diamine
CID 58260221
N-ethyl-N'-[4-[4-(ethylamino)butylamino]butyl]pentane-1,5-diamine;N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine;N-ethyl-N'-[3-[3-(ethylamino)propylamino]propyl]butane-1,4-diamine
CID 159678925
N-ethyl-N'-[3-[3-(2-methylpropylamino)propylamino]propyl]propane-1,3-diamine
CID 58965211
N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide
CID 161368262
N,N'-diethylpentane-1,5-diamine
CID 15013244
N,3-diethylpentan-1-amine;ethane
CID 145372093
N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine
CID 21331399
N-ethyl-N'-[3-[3-(3-methylbutylamino)propylamino]propyl]propane-1,3-diamine;tetrahydrobromide
CID 15951507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol?
The IUPAC name of 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol (CID 10129588) is 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol.
What is the SMILES notation for 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol?
The canonical SMILES for 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol is CCNCCCCNCCCCNCCCCNCCCCNCCC(CS)CNCCCCNCCCCNCCCCNCCCCNCC.
What is the InChIKey of 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol?
The InChIKey is CDWWDMVQVNERBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H94N10S/c1-3-42-22-5-7-24-44-26-9-11-28-46-30-13-14-32-48-34-17-18-36-50-38-21-41(40-52)39-51-37-20-19-35-49-33-16-15-31-47-29-12-10-27-45-25-8-6-23-43-4-2/h41-52H,3-40H2,1-2H3.
What are the key properties of 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol?
4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol has a molecular weight of 759.34 g/mol, XLogP of 4.10, 48 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol is sourced from PubChem (CID 10129588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).