N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine

C36H80N6S2 — CID 143592687

IUPACN-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine
SMILESCCCCCCCCCCSNCCCN(CCCNCCCCNCCCN)CCCNSCCCCCCCCCC
InChIInChI=1S/C36H80N6S2/c1-3-5-7-9-11-13-15-19-35-43-40-30-23-33-42(32-22-29-39-27-18-17-26-38-28-21-25-37)34-24-31-41-44-36-20-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3
InChIKeyFIXVNULCEXEFGB-UHFFFAOYSA-N
MW661.21 g/mol
LogP8.52
Rot. Bonds40

About N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine (PubChem CID 143592687) has the molecular formula C36H80N6S2 and a molecular weight of 661.21 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine
PubChem CID143592687
Molecular FormulaC36H80N6S2
Molecular Weight661.21 g/mol
Exact Mass660.59
IUPAC NameN-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine
SMILESCCCCCCCCCCSNCCCN(CCCNCCCCNCCCN)CCCNSCCCCCCCCCC
InChIInChI=1S/C36H80N6S2/c1-3-5-7-9-11-13-15-19-35-43-40-30-23-33-42(32-22-29-39-27-18-17-26-38-28-21-25-37)34-24-31-41-44-36-20-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3
InChIKeyFIXVNULCEXEFGB-UHFFFAOYSA-N
XLogP8.52
TPSA77.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.21
LogP ≤ 58.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine
CID 143592668
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
butan-1-amine;N-butylbutan-1-amine;N,N-dibutylbutan-1-amine
CID 160890057
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-tetradecylhydroxylamine
CID 174830019
ethane;N'-pentylbutane-1,4-diamine
CID 171066485

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine (CID 143592687) is N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine is CCCCCCCCCCSNCCCN(CCCNCCCCNCCCN)CCCNSCCCCCCCCCC.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine?
The InChIKey is FIXVNULCEXEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H80N6S2/c1-3-5-7-9-11-13-15-19-35-43-40-30-23-33-42(32-22-29-39-27-18-17-26-38-28-21-25-37)34-24-31-41-44-36-20-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine has a molecular weight of 661.21 g/mol, XLogP of 8.52, 40 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 143592687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).