(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine

C21H33NS — CID 167156689

IUPAC(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine
SMILESC=CCN(C(C)C(=C)S/C(C)=C\C)C(C)/C(C)=C/C=C(/C)C=C
InChIInChI=1S/C21H33NS/c1-10-15-22(20(8)21(9)23-18(6)12-3)19(7)17(5)14-13-16(4)11-2/h10-14,19-20H,1-2,9,15H2,3-8H3/b16-13-,17-14+,18-12-
InChIKeyWKSADZYZURSROW-RIORVMMESA-N
MW331.57 g/mol
LogP6.50
Rot. Bonds10

About (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine

(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine (PubChem CID 167156689) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine
PubChem CID167156689
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine
SMILESC=CCN(C(C)C(=C)S/C(C)=C\C)C(C)/C(C)=C/C=C(/C)C=C
InChIInChI=1S/C21H33NS/c1-10-15-22(20(8)21(9)23-18(6)12-3)19(7)17(5)14-13-16(4)11-2/h10-14,19-20H,1-2,9,15H2,3-8H3/b16-13-,17-14+,18-12-
InChIKeyWKSADZYZURSROW-RIORVMMESA-N
XLogP6.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-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-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine?
The IUPAC name of (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine (CID 167156689) is (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine.
What is the SMILES notation for (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine?
The canonical SMILES for (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine is C=CCN(C(C)C(=C)S/C(C)=C\C)C(C)/C(C)=C/C=C(/C)C=C.
What is the InChIKey of (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine?
The InChIKey is WKSADZYZURSROW-RIORVMMESA-N. The full InChI is InChI=1S/C21H33NS/c1-10-15-22(20(8)21(9)23-18(6)12-3)19(7)17(5)14-13-16(4)11-2/h10-14,19-20H,1-2,9,15H2,3-8H3/b16-13-,17-14+,18-12-.
What are the key properties of (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine?
(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine has a molecular weight of 331.57 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine is sourced from PubChem (CID 167156689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).