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

C16H30N2S — CID 144976996

IUPACN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CC
InChIInChI=1S/C16H30N2S/c1-5-10-16(6-2)15-19-14-9-12-17-11-8-13-18(4)7-3/h5-6,10,17H,1-2,7-9,11-15H2,3-4H3/b16-10+
InChIKeyIVCSANUBVJDPLH-MHWRWJLKSA-N
MW282.50 g/mol
LogP3.34
Rot. Bonds13

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

N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine (PubChem CID 144976996) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine
PubChem CID144976996
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC NameN-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CC
InChIInChI=1S/C16H30N2S/c1-5-10-16(6-2)15-19-14-9-12-17-11-8-13-18(4)7-3/h5-6,10,17H,1-2,7-9,11-15H2,3-4H3/b16-10+
InChIKeyIVCSANUBVJDPLH-MHWRWJLKSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.34
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'-ethyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine (CID 144976996) is N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine is C=C/C=C(\C=C)CSCCCNCCCN(C)CC.
What is the InChIKey of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
The InChIKey is IVCSANUBVJDPLH-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H30N2S/c1-5-10-16(6-2)15-19-14-9-12-17-11-8-13-18(4)7-3/h5-6,10,17H,1-2,7-9,11-15H2,3-4H3/b16-10+.
What are the key properties of N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-ethyl-N'-methylpropane-1,3-diamine has a molecular weight of 282.50 g/mol, XLogP of 3.34, 13 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'-ethyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 144976996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).