N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine

C21H32N2S — CID 144976990

IUPACN'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H32N2S/c1-4-11-20(5-2)19-24-17-10-15-22-14-9-16-23(3)18-21-12-7-6-8-13-21/h4-8,11-13,22H,1-2,9-10,14-19H2,3H3/b20-11+
InChIKeyKCDFELDYNKEGHE-RGVLZGJSSA-N
MW344.57 g/mol
LogP4.52
Rot. Bonds14

About N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine (PubChem CID 144976990) has the molecular formula C21H32N2S and a molecular weight of 344.57 g/mol. Its IUPAC name is N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
PubChem CID144976990
Molecular FormulaC21H32N2S
Molecular Weight344.57 g/mol
Exact Mass344.23
IUPAC NameN'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H32N2S/c1-4-11-20(5-2)19-24-17-10-15-22-14-9-16-23(3)18-21-12-7-6-8-13-21/h4-8,11-13,22H,1-2,9-10,14-19H2,3H3/b20-11+
InChIKeyKCDFELDYNKEGHE-RGVLZGJSSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine (CID 144976990) is N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine is C=C/C=C(\C=C)CSCCCNCCCN(C)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The InChIKey is KCDFELDYNKEGHE-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H32N2S/c1-4-11-20(5-2)19-24-17-10-15-22-14-9-16-23(3)18-21-12-7-6-8-13-21/h4-8,11-13,22H,1-2,9-10,14-19H2,3H3/b20-11+.
What are the key properties of N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine has a molecular weight of 344.57 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 144976990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).