ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane

C36H62N4 — CID 144862246

IUPACethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
SMILESC.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC
InChIInChI=1S/C29H40N4.3C2H6.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;3*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;
InChIKeyZPTCFSFNBVZTDF-URVBEEPMSA-N
MW550.92 g/mol
LogP10.08
Rot. Bonds7

About ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane

ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane (PubChem CID 144862246) has the molecular formula C36H62N4 and a molecular weight of 550.92 g/mol. Its IUPAC name is ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane.

Molecular Properties

Compound Nameethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
PubChem CID144862246
Molecular FormulaC36H62N4
Molecular Weight550.92 g/mol
Exact Mass550.50
IUPAC Nameethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
SMILESC.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC
InChIInChI=1S/C29H40N4.3C2H6.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;3*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;
InChIKeyZPTCFSFNBVZTDF-URVBEEPMSA-N
XLogP10.08
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane with MolForge

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Related Compounds

ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
CID 144862240
ethane;(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
CID 144862242
(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
CID 144862241
(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
CID 144862243

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane?
The IUPAC name of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane (CID 144862246) is ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane.
What is the SMILES notation for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane?
The canonical SMILES for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane is C.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC.
What is the InChIKey of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane?
The InChIKey is ZPTCFSFNBVZTDF-URVBEEPMSA-N. The full InChI is InChI=1S/C29H40N4.3C2H6.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;3*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;.
What are the key properties of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane?
ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane has a molecular weight of 550.92 g/mol, XLogP of 10.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane is sourced from PubChem (CID 144862246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).