4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine

C13H24N2S — CID 142488131

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESC=C/C=C(\C=C)SCC(CCN(C)C)NC
InChIInChI=1S/C13H24N2S/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5/h6-8,12,14H,1-2,9-11H2,3-5H3/b13-8+
InChIKeySDCXXKWUYBELDW-MDWZMJQESA-N
MW240.42 g/mol
LogP2.52
Rot. Bonds9

About 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine (PubChem CID 142488131) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine
PubChem CID142488131
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESC=C/C=C(\C=C)SCC(CCN(C)C)NC
InChIInChI=1S/C13H24N2S/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5/h6-8,12,14H,1-2,9-11H2,3-5H3/b13-8+
InChIKeySDCXXKWUYBELDW-MDWZMJQESA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine (CID 142488131) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine is C=C/C=C(\C=C)SCC(CCN(C)C)NC.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The InChIKey is SDCXXKWUYBELDW-MDWZMJQESA-N. The full InChI is InChI=1S/C13H24N2S/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5/h6-8,12,14H,1-2,9-11H2,3-5H3/b13-8+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine has a molecular weight of 240.42 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine is sourced from PubChem (CID 142488131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).