4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane

C30H53FN2 — CID 143502669

IUPAC4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane
SMILESC=C/C=C\C=C1/CN(CCCN2CCC(CCCC)CC2)C=C1C(=C)C(C)C.CC.CCF
InChIInChI=1S/C26H42N2.C2H5F.C2H6/c1-6-8-10-13-25-20-28(21-26(25)23(5)22(3)4)17-11-16-27-18-14-24(15-19-27)12-9-7-2;1-2-3;1-2/h6,8,10,13,21-22,24H,1,5,7,9,11-12,14-20H2,2-4H3;2H2,1H3;1-2H3/b10-8-,25-13+;;
InChIKeySADJFZMUQVBKSE-ZTRKZWJESA-N
MW460.77 g/mol
LogP8.36
Rot. Bonds11

About 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane

4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane (PubChem CID 143502669) has the molecular formula C30H53FN2 and a molecular weight of 460.77 g/mol. Its IUPAC name is 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane.

Molecular Properties

Compound Name4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane
PubChem CID143502669
Molecular FormulaC30H53FN2
Molecular Weight460.77 g/mol
Exact Mass460.42
IUPAC Name4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane
SMILESC=C/C=C\C=C1/CN(CCCN2CCC(CCCC)CC2)C=C1C(=C)C(C)C.CC.CCF
InChIInChI=1S/C26H42N2.C2H5F.C2H6/c1-6-8-10-13-25-20-28(21-26(25)23(5)22(3)4)17-11-16-27-18-14-24(15-19-27)12-9-7-2;1-2-3;1-2/h6,8,10,13,21-22,24H,1,5,7,9,11-12,14-20H2,2-4H3;2H2,1H3;1-2H3/b10-8-,25-13+;;
InChIKeySADJFZMUQVBKSE-ZTRKZWJESA-N
XLogP8.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methyl-N-[(E)-4-methyl-5-(1-methylpiperidin-4-yl)pent-3-enyl]cyclopentan-1-amine
CID 132198543
1-(2-Fluoroethyl)-4-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperidine
CID 155197837
(Z)-N-(cyclohexylmethyl)-N-[2-[(5S)-4,5-dimethylcyclopenta-1,3-dien-1-yl]ethyl]-2-fluorobut-1-en-1-amine
CID 173844592
4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine
CID 142371693
9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
CID 143503275
1-[(1E)-buta-1,3-dienyl]-4-[(Z,2Z)-2-ethylidenepent-3-enyl]piperidine
CID 122643082
2,4-Bis(ethenyl)-3,8-dimethyl-8-azaspiro[4.5]dec-3-ene;ethane
CID 141882821
butane;4-oct-3-en-4-yl-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine
CID 142169641
4-butyl-1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidine;ethane
CID 142250353
ethene;1-[(3Z)-3-ethylhexa-3,5-dienyl]-4-[(3Z,4Z)-5-methyl-3-propylidenehepta-4,6-dienyl]piperidine
CID 142431551
2-ethenyl-3,4,6,7-tetrahydro-1H-isoquinoline;(1Z,2Z)-1-ethylidene-3-methyl-2-(2-methylpropylidene)cyclopentane
CID 142947055
3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine
CID 143571300

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane?
The IUPAC name of 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane (CID 143502669) is 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane.
What is the SMILES notation for 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane?
The canonical SMILES for 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane is C=C/C=C\C=C1/CN(CCCN2CCC(CCCC)CC2)C=C1C(=C)C(C)C.CC.CCF.
What is the InChIKey of 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane?
The InChIKey is SADJFZMUQVBKSE-ZTRKZWJESA-N. The full InChI is InChI=1S/C26H42N2.C2H5F.C2H6/c1-6-8-10-13-25-20-28(21-26(25)23(5)22(3)4)17-11-16-27-18-14-24(15-19-27)12-9-7-2;1-2-3;1-2/h6,8,10,13,21-22,24H,1,5,7,9,11-12,14-20H2,2-4H3;2H2,1H3;1-2H3/b10-8-,25-13+;;.
What are the key properties of 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane?
4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane has a molecular weight of 460.77 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane is sourced from PubChem (CID 143502669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).