1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine

C25H44N2S — CID 134568496

IUPAC1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine
SMILESC=C(C)NCCC(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44N2S/c1-20(2)11-9-12-22(5)13-10-14-23(6)16-18-28-19-25(8)27-24(7)15-17-26-21(3)4/h11,13,16,25-27H,3,7,9-10,12,14-15,17-19H2,1-2,4-6,8H3/b22-13+,23-16+
InChIKeyZUZHQXURYFHFFR-WRXOINPPSA-N
MW404.71 g/mol
LogP7.14
Rot. Bonds16

About 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine

1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine (PubChem CID 134568496) has the molecular formula C25H44N2S and a molecular weight of 404.71 g/mol. Its IUPAC name is 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine
PubChem CID134568496
Molecular FormulaC25H44N2S
Molecular Weight404.71 g/mol
Exact Mass404.32
IUPAC Name1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine
SMILESC=C(C)NCCC(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44N2S/c1-20(2)11-9-12-22(5)13-10-14-23(6)16-18-28-19-25(8)27-24(7)15-17-26-21(3)4/h11,13,16,25-27H,3,7,9-10,12,14-15,17-19H2,1-2,4-6,8H3/b22-13+,23-16+
InChIKeyZUZHQXURYFHFFR-WRXOINPPSA-N
XLogP7.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine?
The IUPAC name of 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine (CID 134568496) is 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine.
What is the SMILES notation for 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine?
The canonical SMILES for 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine is C=C(C)NCCC(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine?
The InChIKey is ZUZHQXURYFHFFR-WRXOINPPSA-N. The full InChI is InChI=1S/C25H44N2S/c1-20(2)11-9-12-22(5)13-10-14-23(6)16-18-28-19-25(8)27-24(7)15-17-26-21(3)4/h11,13,16,25-27H,3,7,9-10,12,14-15,17-19H2,1-2,4-6,8H3/b22-13+,23-16+.
What are the key properties of 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine?
1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine has a molecular weight of 404.71 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine is sourced from PubChem (CID 134568496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).