3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine

C22H41NS — CID 146516801

IUPAC3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
SMILESC=C/C=C(\CC)CNCCC(CC(=C)CC(=C)C)CS(C)(C)CC
InChIInChI=1S/C22H41NS/c1-9-12-21(10-2)17-23-14-13-22(18-24(7,8)11-3)16-20(6)15-19(4)5/h9,12,22-23H,1,4,6,10-11,13-18H2,2-3,5,7-8H3/b21-12+
InChIKeyJDNBVKFPUGLZOT-CIAFOILYSA-N
MW351.64 g/mol
LogP6.10
Rot. Bonds14

About 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine

3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine (PubChem CID 146516801) has the molecular formula C22H41NS and a molecular weight of 351.64 g/mol. Its IUPAC name is 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine.

Molecular Properties

Compound Name3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
PubChem CID146516801
Molecular FormulaC22H41NS
Molecular Weight351.64 g/mol
Exact Mass351.30
IUPAC Name3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
SMILESC=C/C=C(\CC)CNCCC(CC(=C)CC(=C)C)CS(C)(C)CC
InChIInChI=1S/C22H41NS/c1-9-12-21(10-2)17-23-14-13-22(18-24(7,8)11-3)16-20(6)15-19(4)5/h9,12,22-23H,1,4,6,10-11,13-18H2,2-3,5,7-8H3/b21-12+
InChIKeyJDNBVKFPUGLZOT-CIAFOILYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine?
The IUPAC name of 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine (CID 146516801) is 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine.
What is the SMILES notation for 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine?
The canonical SMILES for 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine is C=C/C=C(\CC)CNCCC(CC(=C)CC(=C)C)CS(C)(C)CC.
What is the InChIKey of 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine?
The InChIKey is JDNBVKFPUGLZOT-CIAFOILYSA-N. The full InChI is InChI=1S/C22H41NS/c1-9-12-21(10-2)17-23-14-13-22(18-24(7,8)11-3)16-20(6)15-19(4)5/h9,12,22-23H,1,4,6,10-11,13-18H2,2-3,5,7-8H3/b21-12+.
What are the key properties of 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine?
3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine has a molecular weight of 351.64 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine is sourced from PubChem (CID 146516801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).