(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine

C42H76N2S2 — CID 170107335

IUPAC(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine
SMILESC=C/C(NCCCC(CC)CCCC)=C(/C)S/C(=C\C)C(C)C(CC)/C(C)=C(\C)S/C(CC)=C(\N)C(=C)CCC(CC)CCCC
InChIInChI=1S/C42H76N2S2/c1-14-22-25-36(16-3)27-24-30-44-39(19-6)35(13)46-40(20-7)33(11)38(18-5)32(10)34(12)45-41(21-8)42(43)31(9)28-29-37(17-4)26-23-15-2/h19-20,33,36-38,44H,6,9,14-18,21-30,43H2,1-5,7-8,10-13H3/b34-32+,39-35+,40-20-,42-41-
InChIKeyVNWRRRBQLRVCJL-OCFCRGETSA-N
MW673.22 g/mol
LogP14.45
Rot. Bonds27

About (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine

(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine (PubChem CID 170107335) has the molecular formula C42H76N2S2 and a molecular weight of 673.22 g/mol. Its IUPAC name is (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine.

Molecular Properties

Compound Name(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine
PubChem CID170107335
Molecular FormulaC42H76N2S2
Molecular Weight673.22 g/mol
Exact Mass672.54
IUPAC Name(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine
SMILESC=C/C(NCCCC(CC)CCCC)=C(/C)S/C(=C\C)C(C)C(CC)/C(C)=C(\C)S/C(CC)=C(\N)C(=C)CCC(CC)CCCC
InChIInChI=1S/C42H76N2S2/c1-14-22-25-36(16-3)27-24-30-44-39(19-6)35(13)46-40(20-7)33(11)38(18-5)32(10)34(12)45-41(21-8)42(43)31(9)28-29-37(17-4)26-23-15-2/h19-20,33,36-38,44H,6,9,14-18,21-30,43H2,1-5,7-8,10-13H3/b34-32+,39-35+,40-20-,42-41-
InChIKeyVNWRRRBQLRVCJL-OCFCRGETSA-N
XLogP14.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.22
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine?
The IUPAC name of (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine (CID 170107335) is (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine.
What is the SMILES notation for (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine?
The canonical SMILES for (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine is C=C/C(NCCCC(CC)CCCC)=C(/C)S/C(=C\C)C(C)C(CC)/C(C)=C(\C)S/C(CC)=C(\N)C(=C)CCC(CC)CCCC.
What is the InChIKey of (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine?
The InChIKey is VNWRRRBQLRVCJL-OCFCRGETSA-N. The full InChI is InChI=1S/C42H76N2S2/c1-14-22-25-36(16-3)27-24-30-44-39(19-6)35(13)46-40(20-7)33(11)38(18-5)32(10)34(12)45-41(21-8)42(43)31(9)28-29-37(17-4)26-23-15-2/h19-20,33,36-38,44H,6,9,14-18,21-30,43H2,1-5,7-8,10-13H3/b34-32+,39-35+,40-20-,42-41-.
What are the key properties of (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine?
(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine has a molecular weight of 673.22 g/mol, XLogP of 14.45, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine is sourced from PubChem (CID 170107335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).