1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane

C33H52ClN3 — CID 143279706

IUPAC1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane
SMILESC=C=C(C)C(/C=C(/C)C(=C)N1CCN(C2CCN(C(C)/C(C)=C/C=C(/Cl)C=C)CC2)CC1)=C/C.CCC
InChIInChI=1S/C30H44ClN3.C3H8/c1-9-23(4)28(10-2)22-25(6)27(8)33-18-20-34(21-19-33)30-14-16-32(17-15-30)26(7)24(5)12-13-29(31)11-3;1-3-2/h10-13,22,26,30H,1,3,8,14-21H2,2,4-7H3;3H2,1-2H3/b24-12+,25-22-,28-10+,29-13+;
InChIKeyBALRTBVXAIGMRK-VDVGWBLMSA-N
MW526.25 g/mol
LogP8.27
Rot. Bonds9

About 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane

1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane (PubChem CID 143279706) has the molecular formula C33H52ClN3 and a molecular weight of 526.25 g/mol. Its IUPAC name is 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane.

Molecular Properties

Compound Name1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane
PubChem CID143279706
Molecular FormulaC33H52ClN3
Molecular Weight526.25 g/mol
Exact Mass525.38
IUPAC Name1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane
SMILESC=C=C(C)C(/C=C(/C)C(=C)N1CCN(C2CCN(C(C)/C(C)=C/C=C(/Cl)C=C)CC2)CC1)=C/C.CCC
InChIInChI=1S/C30H44ClN3.C3H8/c1-9-23(4)28(10-2)22-25(6)27(8)33-18-20-34(21-19-33)30-14-16-32(17-15-30)26(7)24(5)12-13-29(31)11-3;1-3-2/h10-13,22,26,30H,1,3,8,14-21H2,2,4-7H3;3H2,1-2H3/b24-12+,25-22-,28-10+,29-13+;
InChIKeyBALRTBVXAIGMRK-VDVGWBLMSA-N
XLogP8.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 58.27
H-Bond Donors ≤ 50
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-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane?
The IUPAC name of 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane (CID 143279706) is 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane.
What is the SMILES notation for 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane?
The canonical SMILES for 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane is C=C=C(C)C(/C=C(/C)C(=C)N1CCN(C2CCN(C(C)/C(C)=C/C=C(/Cl)C=C)CC2)CC1)=C/C.CCC.
What is the InChIKey of 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane?
The InChIKey is BALRTBVXAIGMRK-VDVGWBLMSA-N. The full InChI is InChI=1S/C30H44ClN3.C3H8/c1-9-23(4)28(10-2)22-25(6)27(8)33-18-20-34(21-19-33)30-14-16-32(17-15-30)26(7)24(5)12-13-29(31)11-3;1-3-2/h10-13,22,26,30H,1,3,8,14-21H2,2,4-7H3;3H2,1-2H3/b24-12+,25-22-,28-10+,29-13+;.
What are the key properties of 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane?
1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane has a molecular weight of 526.25 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine;propane is sourced from PubChem (CID 143279706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).