(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine

C18H34N2S — CID 138510618

IUPAC(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine
SMILESCC/C=C\C(=C/C(C)CNCCSCC)CN1CCCC1
InChIInChI=1S/C18H34N2S/c1-4-6-9-18(16-20-11-7-8-12-20)14-17(3)15-19-10-13-21-5-2/h6,9,14,17,19H,4-5,7-8,10-13,15-16H2,1-3H3/b9-6-,18-14+
InChIKeyCZEDSEFJXQYHAO-BFKYHDNESA-N
MW310.55 g/mol
LogP3.95
Rot. Bonds11

About (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine

(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine (PubChem CID 138510618) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine
PubChem CID138510618
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC Name(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine
SMILESCC/C=C\C(=C/C(C)CNCCSCC)CN1CCCC1
InChIInChI=1S/C18H34N2S/c1-4-6-9-18(16-20-11-7-8-12-20)14-17(3)15-19-10-13-21-5-2/h6,9,14,17,19H,4-5,7-8,10-13,15-16H2,1-3H3/b9-6-,18-14+
InChIKeyCZEDSEFJXQYHAO-BFKYHDNESA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 53.95
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'}

Analyze (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-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 (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine?
The IUPAC name of (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine (CID 138510618) is (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine.
What is the SMILES notation for (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine?
The canonical SMILES for (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine is CC/C=C\C(=C/C(C)CNCCSCC)CN1CCCC1.
What is the InChIKey of (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine?
The InChIKey is CZEDSEFJXQYHAO-BFKYHDNESA-N. The full InChI is InChI=1S/C18H34N2S/c1-4-6-9-18(16-20-11-7-8-12-20)14-17(3)15-19-10-13-21-5-2/h6,9,14,17,19H,4-5,7-8,10-13,15-16H2,1-3H3/b9-6-,18-14+.
What are the key properties of (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine?
(3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine has a molecular weight of 310.55 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-(2-ethylsulfanylethyl)-2-methyl-4-(pyrrolidin-1-ylmethyl)octa-3,5-dien-1-amine is sourced from PubChem (CID 138510618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).