(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium

C16H30NO+ — CID 142980176

IUPAC(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
SMILESC/C=C\C(=C/C)COCC[N+]1(C)CCC[C@H]1CC
InChIInChI=1S/C16H30NO/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3/h5-6,9,16H,7-8,10-14H2,1-4H3/q+1/b9-5-,15-6+/t16-,17?/m1/s1
InChIKeyOAYZXJSFBGGZSI-RZEKVTTJSA-N
MW252.42 g/mol
LogP3.54
Rot. Bonds7

About (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium

(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium (PubChem CID 142980176) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
PubChem CID142980176
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
SMILESC/C=C\C(=C/C)COCC[N+]1(C)CCC[C@H]1CC
InChIInChI=1S/C16H30NO/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3/h5-6,9,16H,7-8,10-14H2,1-4H3/q+1/b9-5-,15-6+/t16-,17?/m1/s1
InChIKeyOAYZXJSFBGGZSI-RZEKVTTJSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(Cyclohexa-1,3-dien-1-ylmethoxy)-1,2-dimethylpyrrolidine
CID 67950924
7,8-bis(ethenyl)-1-hexa-2,4-dien-3-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 123424498
ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980175
1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene
CID 143464128
2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine
CID 143616553
1-[2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethyl]pyrrolidine
CID 144107504
carbanide;ethane;1-[2-[(2Z,4E,7E)-5-ethenyl-7-methyldodeca-2,4,7,9,11-pentaen-6-yl]oxyethyl]pyrrolidine;tetrakis(yttrium)
CID 145668106
Cerium;2-methyl-1-[3-(1-phenylethoxy)propyl]pyrrolidine
CID 168165935
(Z,2E)-N-ethyl-2-ethylidene-N-hexan-2-yl-5-methoxypent-3-en-1-amine
CID 142549969
1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
CID 143378620
1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine
CID 143435434
1-[2-[(2Z,4E,7E)-5-ethenyl-7-methyldodeca-2,4,7,9,11-pentaen-6-yl]oxyethyl]pyrrolidine
CID 145668107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium (CID 142980176) is (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium is C/C=C\C(=C/C)COCC[N+]1(C)CCC[C@H]1CC.
What is the InChIKey of (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The InChIKey is OAYZXJSFBGGZSI-RZEKVTTJSA-N. The full InChI is InChI=1S/C16H30NO/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3/h5-6,9,16H,7-8,10-14H2,1-4H3/q+1/b9-5-,15-6+/t16-,17?/m1/s1.
What are the key properties of (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium has a molecular weight of 252.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 142980176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).