N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine

C19H36N2S — CID 144977053

IUPACN',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine
SMILESCCC(C)N(CCNCCCSC1=CC=CCC1)C(C)CC
InChIInChI=1S/C19H36N2S/c1-5-17(3)21(18(4)6-2)15-14-20-13-10-16-22-19-11-8-7-9-12-19/h7-8,11,17-18,20H,5-6,9-10,12-16H2,1-4H3
InChIKeyUIZPLYQIEBGDFF-UHFFFAOYSA-N
MW324.58 g/mol
LogP4.83
Rot. Bonds12

About N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine

N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 144977053) has the molecular formula C19H36N2S and a molecular weight of 324.58 g/mol. Its IUPAC name is N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine
PubChem CID144977053
Molecular FormulaC19H36N2S
Molecular Weight324.58 g/mol
Exact Mass324.26
IUPAC NameN',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine
SMILESCCC(C)N(CCNCCCSC1=CC=CCC1)C(C)CC
InChIInChI=1S/C19H36N2S/c1-5-17(3)21(18(4)6-2)15-14-20-13-10-16-22-19-11-8-7-9-12-19/h7-8,11,17-18,20H,5-6,9-10,12-16H2,1-4H3
InChIKeyUIZPLYQIEBGDFF-UHFFFAOYSA-N
XLogP4.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine (CID 144977053) is N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine is CCC(C)N(CCNCCCSC1=CC=CCC1)C(C)CC.
What is the InChIKey of N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is UIZPLYQIEBGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2S/c1-5-17(3)21(18(4)6-2)15-14-20-13-10-16-22-19-11-8-7-9-12-19/h7-8,11,17-18,20H,5-6,9-10,12-16H2,1-4H3.
What are the key properties of N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine?
N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 324.58 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-di(butan-2-yl)-N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 144977053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).