1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine

C22H32N2S — CID 130374476

IUPAC1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine
SMILESC=CSCC1NCCN(C(/C(C=C)=C/C=C\CC)=C(\C)C(=C)C)C1=C
InChIInChI=1S/C22H32N2S/c1-8-11-12-13-20(9-2)22(18(6)17(4)5)24-15-14-23-21(19(24)7)16-25-10-3/h9-13,21,23H,2-4,7-8,14-16H2,1,5-6H3/b12-11-,20-13+,22-18+
InChIKeyVTXARHMGYVDVTA-NFTPWYHOSA-N
MW356.58 g/mol
LogP5.58
Rot. Bonds9

About 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine

1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine (PubChem CID 130374476) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine.

Molecular Properties

Compound Name1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine
PubChem CID130374476
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine
SMILESC=CSCC1NCCN(C(/C(C=C)=C/C=C\CC)=C(\C)C(=C)C)C1=C
InChIInChI=1S/C22H32N2S/c1-8-11-12-13-20(9-2)22(18(6)17(4)5)24-15-14-23-21(19(24)7)16-25-10-3/h9-13,21,23H,2-4,7-8,14-16H2,1,5-6H3/b12-11-,20-13+,22-18+
InChIKeyVTXARHMGYVDVTA-NFTPWYHOSA-N
XLogP5.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.58
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 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine?
The IUPAC name of 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine (CID 130374476) is 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine.
What is the SMILES notation for 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine?
The canonical SMILES for 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine is C=CSCC1NCCN(C(/C(C=C)=C/C=C\CC)=C(\C)C(=C)C)C1=C.
What is the InChIKey of 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine?
The InChIKey is VTXARHMGYVDVTA-NFTPWYHOSA-N. The full InChI is InChI=1S/C22H32N2S/c1-8-11-12-13-20(9-2)22(18(6)17(4)5)24-15-14-23-21(19(24)7)16-25-10-3/h9-13,21,23H,2-4,7-8,14-16H2,1,5-6H3/b12-11-,20-13+,22-18+.
What are the key properties of 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine?
1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine has a molecular weight of 356.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine is sourced from PubChem (CID 130374476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).