2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol

C42H92N6S2 — CID 176699844

IUPAC2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol
SMILESCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(CN)NCCS)CC(CN)NCCS
InChIInChI=1S/C42H92N6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-47(39-41(37-43)45-29-35-49)33-27-28-34-48(40-42(38-44)46-30-36-50)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-46,49-50H,3-40,43-44H2,1-2H3
InChIKeyUWSLZQFJIZEZQT-UHFFFAOYSA-N
MW745.37 g/mol
LogP9.47
Rot. Bonds43

About 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol

2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol (PubChem CID 176699844) has the molecular formula C42H92N6S2 and a molecular weight of 745.37 g/mol. Its IUPAC name is 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol
PubChem CID176699844
Molecular FormulaC42H92N6S2
Molecular Weight745.37 g/mol
Exact Mass744.68
IUPAC Name2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol
SMILESCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(CN)NCCS)CC(CN)NCCS
InChIInChI=1S/C42H92N6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-47(39-41(37-43)45-29-35-49)33-27-28-34-48(40-42(38-44)46-30-36-50)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-46,49-50H,3-40,43-44H2,1-2H3
InChIKeyUWSLZQFJIZEZQT-UHFFFAOYSA-N
XLogP9.47
TPSA82.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.37
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol with MolForge

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Related Compounds

(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
2-N-dodecylbutane-1,2,4-triamine
CID 19990016
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
CID 163439854
1-N-(3-aminopropyl)-1-N-dodecylpropane-1,2-diamine
CID 139915340
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-N,1-N-dibutyl-3-methoxy-2-N-propylpropane-1,2-diamine
CID 107505330
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol?
The IUPAC name of 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol (CID 176699844) is 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol?
The canonical SMILES for 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol is CCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(CN)NCCS)CC(CN)NCCS.
What is the InChIKey of 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol?
The InChIKey is UWSLZQFJIZEZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H92N6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-47(39-41(37-43)45-29-35-49)33-27-28-34-48(40-42(38-44)46-30-36-50)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-46,49-50H,3-40,43-44H2,1-2H3.
What are the key properties of 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol?
2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol has a molecular weight of 745.37 g/mol, XLogP of 9.47, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol is sourced from PubChem (CID 176699844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).