(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine

C20H35NS — CID 130374703

IUPAC(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine
SMILESC=C/C=C(C)\C=C(/C(C)SCC(C)(C)CCC)N(C=C)CC
InChIInChI=1S/C20H35NS/c1-9-13-17(5)15-19(21(11-3)12-4)18(6)22-16-20(7,8)14-10-2/h9,11,13,15,18H,1,3,10,12,14,16H2,2,4-8H3/b17-13-,19-15+
InChIKeyFNASOJPFRGZWTQ-YBZIPJDPSA-N
MW321.57 g/mol
LogP6.42
Rot. Bonds11

About (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine

(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine (PubChem CID 130374703) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine
PubChem CID130374703
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine
SMILESC=C/C=C(C)\C=C(/C(C)SCC(C)(C)CCC)N(C=C)CC
InChIInChI=1S/C20H35NS/c1-9-13-17(5)15-19(21(11-3)12-4)18(6)22-16-20(7,8)14-10-2/h9,11,13,15,18H,1,3,10,12,14,16H2,2,4-8H3/b17-13-,19-15+
InChIKeyFNASOJPFRGZWTQ-YBZIPJDPSA-N
XLogP6.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine?
The IUPAC name of (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine (CID 130374703) is (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine is C=C/C=C(C)\C=C(/C(C)SCC(C)(C)CCC)N(C=C)CC.
What is the InChIKey of (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine?
The InChIKey is FNASOJPFRGZWTQ-YBZIPJDPSA-N. The full InChI is InChI=1S/C20H35NS/c1-9-13-17(5)15-19(21(11-3)12-4)18(6)22-16-20(7,8)14-10-2/h9,11,13,15,18H,1,3,10,12,14,16H2,2,4-8H3/b17-13-,19-15+.
What are the key properties of (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine?
(3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine has a molecular weight of 321.57 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-(2,2-dimethylpentylsulfanyl)-N-ethenyl-N-ethyl-5-methylocta-3,5,7-trien-3-amine is sourced from PubChem (CID 130374703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).