(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium

C20H30N+ — CID 174117495

IUPAC(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium
SMILESC=C/C=[N+]1/C(=C)C(=C)/C(=C(/C=CC)CC)C(CC)C1CC
InChIInChI=1S/C20H30N/c1-8-13-17(10-3)20-15(6)16(7)21(14-9-2)19(12-5)18(20)11-4/h8-9,13-14,18-19H,2,6-7,10-12H2,1,3-5H3/q+1/b13-8?,20-17-,21-14-
InChIKeyPJWHMOHHVJXFGL-INTUVIFXSA-N
MW284.47 g/mol
LogP5.43
Rot. Bonds5

About (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium

(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium (PubChem CID 174117495) has the molecular formula C20H30N+ and a molecular weight of 284.47 g/mol. Its IUPAC name is (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium.

Molecular Properties

Compound Name(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium
PubChem CID174117495
Molecular FormulaC20H30N+
Molecular Weight284.47 g/mol
Exact Mass284.24
IUPAC Name(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium
SMILESC=C/C=[N+]1/C(=C)C(=C)/C(=C(/C=CC)CC)C(CC)C1CC
InChIInChI=1S/C20H30N/c1-8-13-17(10-3)20-15(6)16(7)21(14-9-2)19(12-5)18(20)11-4/h8-9,13-14,18-19H,2,6-7,10-12H2,1,3-5H3/q+1/b13-8?,20-17-,21-14-
InChIKeyPJWHMOHHVJXFGL-INTUVIFXSA-N
XLogP5.43
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium?
The IUPAC name of (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium (CID 174117495) is (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium.
What is the SMILES notation for (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium?
The canonical SMILES for (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium is C=C/C=[N+]1/C(=C)C(=C)/C(=C(/C=CC)CC)C(CC)C1CC.
What is the InChIKey of (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium?
The InChIKey is PJWHMOHHVJXFGL-INTUVIFXSA-N. The full InChI is InChI=1S/C20H30N/c1-8-13-17(10-3)20-15(6)16(7)21(14-9-2)19(12-5)18(20)11-4/h8-9,13-14,18-19H,2,6-7,10-12H2,1,3-5H3/q+1/b13-8?,20-17-,21-14-.
What are the key properties of (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium?
(4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium has a molecular weight of 284.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,3-diethyl-4-hex-4-en-3-ylidene-5,6-dimethylidene-1-prop-2-enylidenepiperidin-1-ium is sourced from PubChem (CID 174117495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).