ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine

C28H52N2 — CID 144729951

IUPACethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
SMILESC=C/C=C\C(=C/C)N1CCN(C(C)CC2=C(CC)C=CCC2)CC1.CC.CC.CC
InChIInChI=1S/C22H34N2.3C2H6/c1-5-8-13-22(7-3)24-16-14-23(15-17-24)19(4)18-21-12-10-9-11-20(21)6-2;3*1-2/h5,7-9,11,13,19H,1,6,10,12,14-18H2,2-4H3;3*1-2H3/b13-8-,22-7+;;;
InChIKeyRDKADPFBYIRHLD-ROXPNVQNSA-N
MW416.74 g/mol
LogP8.16
Rot. Bonds7

About ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine

ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine (PubChem CID 144729951) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine.

Molecular Properties

Compound Nameethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
PubChem CID144729951
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Nameethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
SMILESC=C/C=C\C(=C/C)N1CCN(C(C)CC2=C(CC)C=CCC2)CC1.CC.CC.CC
InChIInChI=1S/C22H34N2.3C2H6/c1-5-8-13-22(7-3)24-16-14-23(15-17-24)19(4)18-21-12-10-9-11-20(21)6-2;3*1-2/h5,7-9,11,13,19H,1,6,10,12,14-18H2,2-4H3;3*1-2H3/b13-8-,22-7+;;;
InChIKeyRDKADPFBYIRHLD-ROXPNVQNSA-N
XLogP8.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 58.16
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 ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine?
The IUPAC name of ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine (CID 144729951) is ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine.
What is the SMILES notation for ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine?
The canonical SMILES for ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine is C=C/C=C\C(=C/C)N1CCN(C(C)CC2=C(CC)C=CCC2)CC1.CC.CC.CC.
What is the InChIKey of ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine?
The InChIKey is RDKADPFBYIRHLD-ROXPNVQNSA-N. The full InChI is InChI=1S/C22H34N2.3C2H6/c1-5-8-13-22(7-3)24-16-14-23(15-17-24)19(4)18-21-12-10-9-11-20(21)6-2;3*1-2/h5,7-9,11,13,19H,1,6,10,12,14-18H2,2-4H3;3*1-2H3/b13-8-,22-7+;;;.
What are the key properties of ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine?
ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine has a molecular weight of 416.74 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine is sourced from PubChem (CID 144729951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).