4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane

C24H46N2 — CID 177364241

IUPAC4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane
SMILESC=C(C)/C(C)=C/C(=C)C1CCN(CC2CCNCC2)CC1.CC.CCC
InChIInChI=1S/C19H32N2.C3H8.C2H6/c1-15(2)16(3)13-17(4)19-7-11-21(12-8-19)14-18-5-9-20-10-6-18;1-3-2;1-2/h13,18-20H,1,4-12,14H2,2-3H3;3H2,1-2H3;1-2H3/b16-13+;;
InChIKeyXNPNMUBBIHYXCJ-YNHPUKFJSA-N
MW362.65 g/mol
LogP6.22
Rot. Bonds5

About 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane

4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane (PubChem CID 177364241) has the molecular formula C24H46N2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane.

Molecular Properties

Compound Name4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane
PubChem CID177364241
Molecular FormulaC24H46N2
Molecular Weight362.65 g/mol
Exact Mass362.37
IUPAC Name4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane
SMILESC=C(C)/C(C)=C/C(=C)C1CCN(CC2CCNCC2)CC1.CC.CCC
InChIInChI=1S/C19H32N2.C3H8.C2H6/c1-15(2)16(3)13-17(4)19-7-11-21(12-8-19)14-18-5-9-20-10-6-18;1-3-2;1-2/h13,18-20H,1,4-12,14H2,2-3H3;3H2,1-2H3;1-2H3/b16-13+;;
InChIKeyXNPNMUBBIHYXCJ-YNHPUKFJSA-N
XLogP6.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(piperidin-4-ylmethyl)piperazine
CID 18770387
1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanol;hydrochloride
CID 119931316
N-butyl-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119930290
4-piperidin-1-yl-1-(piperidin-4-ylmethyl)piperidine
CID 61244264
1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone
CID 165137971
N-(3-ethoxypropyl)-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
CID 119930228
ethane;4-(methoxymethyl)-1-(piperidin-4-ylmethyl)piperidine
CID 144757867
1-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 172604358
(4-methylpiperidin-1-yl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone
CID 119930695
ethane;2-[(3S)-3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]ethanol;propane
CID 142386268
4-[(3E,5E)-4,6,7-trimethyl-5-propan-2-ylocta-1,3,5,7-tetraen-2-yl]piperidine
CID 145432379

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane?
The IUPAC name of 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane (CID 177364241) is 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane.
What is the SMILES notation for 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane?
The canonical SMILES for 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane is C=C(C)/C(C)=C/C(=C)C1CCN(CC2CCNCC2)CC1.CC.CCC.
What is the InChIKey of 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane?
The InChIKey is XNPNMUBBIHYXCJ-YNHPUKFJSA-N. The full InChI is InChI=1S/C19H32N2.C3H8.C2H6/c1-15(2)16(3)13-17(4)19-7-11-21(12-8-19)14-18-5-9-20-10-6-18;1-3-2;1-2/h13,18-20H,1,4-12,14H2,2-3H3;3H2,1-2H3;1-2H3/b16-13+;;.
What are the key properties of 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane?
4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane has a molecular weight of 362.65 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4,5-dimethylhexa-1,3,5-trien-2-yl]-1-(piperidin-4-ylmethyl)piperidine;ethane;propane is sourced from PubChem (CID 177364241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).