ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine

C26H50N2 — CID 145196085

IUPACethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine
SMILESC=C/C(=C\C=C/C)C1CCCC(N2CCN(CCC)CC2)CCC1.CC.CC
InChIInChI=1S/C22H38N2.2C2H6/c1-4-7-10-20(6-3)21-11-8-13-22(14-9-12-21)24-18-16-23(15-5-2)17-19-24;2*1-2/h4,6-7,10,21-22H,3,5,8-9,11-19H2,1-2H3;2*1-2H3/b7-4-,20-10+;;
InChIKeyLVRJQJSXSFBFKN-XLHFFOJGSA-N
MW390.70 g/mol
LogP7.09
Rot. Bonds6

About ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine

ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine (PubChem CID 145196085) has the molecular formula C26H50N2 and a molecular weight of 390.70 g/mol. Its IUPAC name is ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine.

Molecular Properties

Compound Nameethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine
PubChem CID145196085
Molecular FormulaC26H50N2
Molecular Weight390.70 g/mol
Exact Mass390.40
IUPAC Nameethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine
SMILESC=C/C(=C\C=C/C)C1CCCC(N2CCN(CCC)CC2)CCC1.CC.CC
InChIInChI=1S/C22H38N2.2C2H6/c1-4-7-10-20(6-3)21-11-8-13-22(14-9-12-21)24-18-16-23(15-5-2)17-19-24;2*1-2/h4,6-7,10,21-22H,3,5,8-9,11-19H2,1-2H3;2*1-2H3/b7-4-,20-10+;;
InChIKeyLVRJQJSXSFBFKN-XLHFFOJGSA-N
XLogP7.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine with MolForge

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Related Compounds

2-N-[2-[(4Z)-8-fluoro-3-methyl-2-(2-methylpropyl)cyclonona-2,4,8-trien-1-yl]ethyl]-1-N,1-N,2-N-trimethylbutane-1,2-diamine
CID 174279346
1-(2,7-Dimethyl-2,7-octa-dienyl)-2,5-diisopropenylpiperidine
CID 85907075
1-Propan-2-yl-4-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)piperidine
CID 57613170
(2S,6R)-1-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-2,6-dimethylpiperidine
CID 68093631
1-[[2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]methyl]piperidine
CID 68334711
N,N-dimethyl-2-[6-(1-methylpiperidin-4-yl)-7,7a-dihydroindol-1-yl]ethanamine
CID 70187420
N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine
CID 70230155
4-(4-Methylcyclohexa-1,3-dien-1-yl)-1-propan-2-ylpiperidine
CID 71026734
1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine
CID 90224436
1-(4-Ethyl-5-methylhepta-1,3,5-trien-3-yl)-4-pentylpiperidine
CID 91000603
1-(2,4-Dimethylpentan-2-yl)-4-methyl-2-(2-methylbut-2-enyl)piperidine
CID 91445340
3-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)-1-propan-2-ylpiperidine
CID 123449976

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine?
The IUPAC name of ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine (CID 145196085) is ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine.
What is the SMILES notation for ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine?
The canonical SMILES for ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine is C=C/C(=C\C=C/C)C1CCCC(N2CCN(CCC)CC2)CCC1.CC.CC.
What is the InChIKey of ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine?
The InChIKey is LVRJQJSXSFBFKN-XLHFFOJGSA-N. The full InChI is InChI=1S/C22H38N2.2C2H6/c1-4-7-10-20(6-3)21-11-8-13-22(14-9-12-21)24-18-16-23(15-5-2)17-19-24;2*1-2/h4,6-7,10,21-22H,3,5,8-9,11-19H2,1-2H3;2*1-2H3/b7-4-,20-10+;;.
What are the key properties of ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine?
ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine has a molecular weight of 390.70 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine is sourced from PubChem (CID 145196085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).