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

C16H30N2S — CID 142488130

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
SMILESC=C/C=C(\C=C)SCC(CCN(C)C)NC.C=CC
InChIInChI=1S/C13H24N2S.C3H6/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5;1-3-2/h6-8,12,14H,1-2,9-11H2,3-5H3;3H,1H2,2H3/b13-8+;
InChIKeyLQGKVHAZHAIERH-FNXZNAJJSA-N
MW282.50 g/mol
LogP3.71
Rot. Bonds9

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

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene (PubChem CID 142488130) has the molecular formula C16H30N2S and a molecular weight of 282.50 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;prop-1-ene.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
PubChem CID142488130
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
SMILESC=C/C=C(\C=C)SCC(CCN(C)C)NC.C=CC
InChIInChI=1S/C13H24N2S.C3H6/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5;1-3-2/h6-8,12,14H,1-2,9-11H2,3-5H3;3H,1H2,2H3/b13-8+;
InChIKeyLQGKVHAZHAIERH-FNXZNAJJSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
CID 142873329
N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine
CID 144976996
N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
CID 144977030
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
CID 156645077
butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
CID 156645137
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 142488131
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
CID 156645078
N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
CID 156645138

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;prop-1-ene?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene (CID 142488130) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene.
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;prop-1-ene?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene is C=C/C=C(\C=C)SCC(CCN(C)C)NC.C=CC.
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;prop-1-ene?
The InChIKey is LQGKVHAZHAIERH-FNXZNAJJSA-N. The full InChI is InChI=1S/C13H24N2S.C3H6/c1-6-8-13(7-2)16-11-12(14-3)9-10-15(4)5;1-3-2/h6-8,12,14H,1-2,9-11H2,3-5H3;3H,1H2,2H3/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;prop-1-ene?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene has a molecular weight of 282.50 g/mol, XLogP of 3.71, 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;prop-1-ene is sourced from PubChem (CID 142488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).