1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine

C12H18Cl2N2 — CID 89117777

IUPAC1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/N1CCN(C)CC1
InChIInChI=1S/C12H18Cl2N2/c1-4-10(13)12(11(14)5-2)16-8-6-15(3)7-9-16/h4-5H,1,6-9H2,2-3H3/b11-5+,12-10-
InChIKeyHYXNKEWPKGBNET-DDLJDJBVSA-N
MW261.20 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine

1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine (PubChem CID 89117777) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine
PubChem CID89117777
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/N1CCN(C)CC1
InChIInChI=1S/C12H18Cl2N2/c1-4-10(13)12(11(14)5-2)16-8-6-15(3)7-9-16/h4-5H,1,6-9H2,2-3H3/b11-5+,12-10-
InChIKeyHYXNKEWPKGBNET-DDLJDJBVSA-N
XLogP3.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.01
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 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine (CID 89117777) is 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine is C=C/C(Cl)=C(C(\Cl)=C/C)/N1CCN(C)CC1.
What is the InChIKey of 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine?
The InChIKey is HYXNKEWPKGBNET-DDLJDJBVSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-4-10(13)12(11(14)5-2)16-8-6-15(3)7-9-16/h4-5H,1,6-9H2,2-3H3/b11-5+,12-10-.
What are the key properties of 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine?
1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine has a molecular weight of 261.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine is sourced from PubChem (CID 89117777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).