1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine

C22H40N2S — CID 146358975

IUPAC1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine
SMILESC=C(NCC)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H40N2S/c1-8-23-22(7)24-21(6)17-25-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,7-10,12,14,16-17H2,1-6H3/b19-13+,20-15+
InChIKeyCSSMIFOUTPCGLP-YLYRKCBPSA-N
MW364.64 g/mol
LogP6.20
Rot. Bonds14

About 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine

1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine (PubChem CID 146358975) has the molecular formula C22H40N2S and a molecular weight of 364.64 g/mol. Its IUPAC name is 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine
PubChem CID146358975
Molecular FormulaC22H40N2S
Molecular Weight364.64 g/mol
Exact Mass364.29
IUPAC Name1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine
SMILESC=C(NCC)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H40N2S/c1-8-23-22(7)24-21(6)17-25-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,7-10,12,14,16-17H2,1-6H3/b19-13+,20-15+
InChIKeyCSSMIFOUTPCGLP-YLYRKCBPSA-N
XLogP6.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 56.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine (CID 146358975) is 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine is C=C(NCC)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine?
The InChIKey is CSSMIFOUTPCGLP-YLYRKCBPSA-N. The full InChI is InChI=1S/C22H40N2S/c1-8-23-22(7)24-21(6)17-25-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,7-10,12,14,16-17H2,1-6H3/b19-13+,20-15+.
What are the key properties of 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine?
1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine has a molecular weight of 364.64 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]ethene-1,1-diamine is sourced from PubChem (CID 146358975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).