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

C17H32N2S — CID 144977026

IUPACN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CCC
InChIInChI=1S/C17H32N2S/c1-5-10-17(7-3)16-20-15-9-12-18-11-8-14-19(4)13-6-2/h5,7,10,18H,1,3,6,8-9,11-16H2,2,4H3/b17-10+
InChIKeyHTKHJKAPJIZNNZ-LICLKQGHSA-N
MW296.52 g/mol
LogP3.73
Rot. Bonds14

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

N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine (PubChem CID 144977026) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine
PubChem CID144977026
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC NameN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CCC
InChIInChI=1S/C17H32N2S/c1-5-10-17(7-3)16-20-15-9-12-18-11-8-14-19(4)13-6-2/h5,7,10,18H,1,3,6,8-9,11-16H2,2,4H3/b17-10+
InChIKeyHTKHJKAPJIZNNZ-LICLKQGHSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 53.73
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-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine (CID 144977026) is N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine is C=C/C=C(\C=C)CSCCCNCCCN(C)CCC.
What is the InChIKey of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine?
The InChIKey is HTKHJKAPJIZNNZ-LICLKQGHSA-N. The full InChI is InChI=1S/C17H32N2S/c1-5-10-17(7-3)16-20-15-9-12-18-11-8-14-19(4)13-6-2/h5,7,10,18H,1,3,6,8-9,11-16H2,2,4H3/b17-10+.
What are the key properties of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine?
N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine has a molecular weight of 296.52 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 144977026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).