(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene

C34H63N3 — CID 178017908

IUPAC(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene
SMILESC/C=c1/ccnc(C2CCN(CCCC(C)C)CC2)/c1=C/CC.C=CC.CC(C)C.CC1CCNCC1
InChIInChI=1S/C21H34N2.C6H13N.C4H10.C3H6/c1-5-8-20-18(6-2)10-13-22-21(20)19-11-15-23(16-12-19)14-7-9-17(3)4;1-6-2-4-7-5-3-6;1-4(2)3;1-3-2/h6,8,10,13,17,19H,5,7,9,11-12,14-16H2,1-4H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1H2,2H3/b18-6-,20-8+;;;
InChIKeyYSTZSYKFIQTIJO-JJFTXADYSA-N
MW513.90 g/mol
LogP7.55
Rot. Bonds6

About (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene

(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene (PubChem CID 178017908) has the molecular formula C34H63N3 and a molecular weight of 513.90 g/mol. Its IUPAC name is (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene.

Molecular Properties

Compound Name(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene
PubChem CID178017908
Molecular FormulaC34H63N3
Molecular Weight513.90 g/mol
Exact Mass513.50
IUPAC Name(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene
SMILESC/C=c1/ccnc(C2CCN(CCCC(C)C)CC2)/c1=C/CC.C=CC.CC(C)C.CC1CCNCC1
InChIInChI=1S/C21H34N2.C6H13N.C4H10.C3H6/c1-5-8-20-18(6-2)10-13-22-21(20)19-11-15-23(16-12-19)14-7-9-17(3)4;1-6-2-4-7-5-3-6;1-4(2)3;1-3-2/h6,8,10,13,17,19H,5,7,9,11-12,14-16H2,1-4H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1H2,2H3/b18-6-,20-8+;;;
InChIKeyYSTZSYKFIQTIJO-JJFTXADYSA-N
XLogP7.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene?
The IUPAC name of (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene (CID 178017908) is (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene.
What is the SMILES notation for (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene?
The canonical SMILES for (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene is C/C=c1/ccnc(C2CCN(CCCC(C)C)CC2)/c1=C/CC.C=CC.CC(C)C.CC1CCNCC1.
What is the InChIKey of (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene?
The InChIKey is YSTZSYKFIQTIJO-JJFTXADYSA-N. The full InChI is InChI=1S/C21H34N2.C6H13N.C4H10.C3H6/c1-5-8-20-18(6-2)10-13-22-21(20)19-11-15-23(16-12-19)14-7-9-17(3)4;1-6-2-4-7-5-3-6;1-4(2)3;1-3-2/h6,8,10,13,17,19H,5,7,9,11-12,14-16H2,1-4H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1H2,2H3/b18-6-,20-8+;;;.
What are the key properties of (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene?
(3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene has a molecular weight of 513.90 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-4-ethylidene-2-[1-(4-methylpentyl)piperidin-4-yl]-3-propylidenepyridine;4-methylpiperidine;2-methylpropane;prop-1-ene is sourced from PubChem (CID 178017908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).