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

C18H36NO+ — CID 142980175

IUPACethane;(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.CC
InChIInChI=1S/C16H30NO.C2H6/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3;1-2/h5-6,9,16H,7-8,10-14H2,1-4H3;1-2H3/q+1;/b9-5-,15-6+;/t16-,17?;/m1./s1
InChIKeyODKIJAYQVBAYSS-XGUIATDFSA-N
MW282.49 g/mol
LogP4.57
Rot. Bonds7

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

ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium (PubChem CID 142980175) has the molecular formula C18H36NO+ and a molecular weight of 282.49 g/mol. Its IUPAC name is ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Nameethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
PubChem CID142980175
Molecular FormulaC18H36NO+
Molecular Weight282.49 g/mol
Exact Mass282.28
IUPAC Nameethane;(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.CC
InChIInChI=1S/C16H30NO.C2H6/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3;1-2/h5-6,9,16H,7-8,10-14H2,1-4H3;1-2H3/q+1;/b9-5-,15-6+;/t16-,17?;/m1./s1
InChIKeyODKIJAYQVBAYSS-XGUIATDFSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.49
LogP ≤ 54.57
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

butane;(Z,2E)-N-ethyl-2-ethylidene-N-hexan-2-yl-5-methoxypent-3-en-1-amine;propane
CID 142549968
ethane;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 143378619
1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene
CID 143464128
2-[[(2E,4E,6Z)-5-ethenyl-11-[(3E)-hexa-1,3,5-trien-3-yl]oxy-6-methoxy-8-methylideneundeca-2,4,6-trien-3-yl]oxymethyl]-1-methylpyrrolidine
CID 143976883
Ethane;6-methyl-3-oxa-6-azabicyclo[8.5.0]pentadeca-1(10),11,14-triene
CID 144539742
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
butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium
CID 167055850
(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980176
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 ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium (CID 142980175) is ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for ethane;(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.CC.
What is the InChIKey of ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
The InChIKey is ODKIJAYQVBAYSS-XGUIATDFSA-N. The full InChI is InChI=1S/C16H30NO.C2H6/c1-5-9-15(6-2)14-18-13-12-17(4)11-8-10-16(17)7-3;1-2/h5-6,9,16H,7-8,10-14H2,1-4H3;1-2H3/q+1;/b9-5-,15-6+;/t16-,17?;/m1./s1.
What are the key properties of ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium?
ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium has a molecular weight of 282.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 142980175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).