(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine

C17H24N2S — CID 146604256

IUPAC(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine
SMILESC=CSC(=C\N)/C(=C/C(=C)/C=C\C)N(C)C(=C)/C=C\C
InChIInChI=1S/C17H24N2S/c1-7-10-14(4)12-16(17(13-18)20-9-3)19(6)15(5)11-8-2/h7-13H,3-5,18H2,1-2,6H3/b10-7-,11-8-,16-12-,17-13-
InChIKeyFLCQKZCLIHOOCE-MDBVVOGISA-N
MW288.46 g/mol
LogP4.70
Rot. Bonds8

About (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine

(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine (PubChem CID 146604256) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine.

Molecular Properties

Compound Name(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine
PubChem CID146604256
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine
SMILESC=CSC(=C\N)/C(=C/C(=C)/C=C\C)N(C)C(=C)/C=C\C
InChIInChI=1S/C17H24N2S/c1-7-10-14(4)12-16(17(13-18)20-9-3)19(6)15(5)11-8-2/h7-13H,3-5,18H2,1-2,6H3/b10-7-,11-8-,16-12-,17-13-
InChIKeyFLCQKZCLIHOOCE-MDBVVOGISA-N
XLogP4.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine?
The IUPAC name of (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine (CID 146604256) is (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine.
What is the SMILES notation for (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine?
The canonical SMILES for (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine is C=CSC(=C\N)/C(=C/C(=C)/C=C\C)N(C)C(=C)/C=C\C.
What is the InChIKey of (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine?
The InChIKey is FLCQKZCLIHOOCE-MDBVVOGISA-N. The full InChI is InChI=1S/C17H24N2S/c1-7-10-14(4)12-16(17(13-18)20-9-3)19(6)15(5)11-8-2/h7-13H,3-5,18H2,1-2,6H3/b10-7-,11-8-,16-12-,17-13-.
What are the key properties of (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine?
(1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine has a molecular weight of 288.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,6Z)-2-ethenylsulfanyl-3-N-methyl-5-methylidene-3-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,6-triene-1,3-diamine is sourced from PubChem (CID 146604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).