N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine

C19H44N4S — CID 143592668

IUPACN-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine
SMILESCCCCCCCCCCCCSNCCNCCCNCCN
InChIInChI=1S/C19H44N4S/c1-2-3-4-5-6-7-8-9-10-11-19-24-23-18-17-22-15-12-14-21-16-13-20/h21-23H,2-20H2,1H3
InChIKeyQRZZQYQJBTYODV-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.67
Rot. Bonds21

About N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine

N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine (PubChem CID 143592668) has the molecular formula C19H44N4S and a molecular weight of 360.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine
PubChem CID143592668
Molecular FormulaC19H44N4S
Molecular Weight360.66 g/mol
Exact Mass360.33
IUPAC NameN-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine
SMILESCCCCCCCCCCCCSNCCNCCCNCCN
InChIInChI=1S/C19H44N4S/c1-2-3-4-5-6-7-8-9-10-11-19-24-23-18-17-22-15-12-14-21-16-13-20/h21-23H,2-20H2,1H3
InChIKeyQRZZQYQJBTYODV-UHFFFAOYSA-N
XLogP3.67
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine
CID 143592687
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;hexan-1-amine
CID 87602895
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine (CID 143592668) is N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine is CCCCCCCCCCCCSNCCNCCCNCCN.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine?
The InChIKey is QRZZQYQJBTYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H44N4S/c1-2-3-4-5-6-7-8-9-10-11-19-24-23-18-17-22-15-12-14-21-16-13-20/h21-23H,2-20H2,1H3.
What are the key properties of N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine?
N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine has a molecular weight of 360.66 g/mol, XLogP of 3.67, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-(dodecylsulfanylamino)ethyl]propane-1,3-diamine is sourced from PubChem (CID 143592668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).