(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine

C13H25N2+ — CID 11199018

IUPAC(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
SMILESCC(C)N(/C=C/C=[N+]1CCCC1)C(C)C
InChIInChI=1S/C13H25N2/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14/h7,10-13H,5-6,8-9H2,1-4H3/q+1
InChIKeyPIPJRVVZEYUNGV-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.50
Rot. Bonds4

About (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine

(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine (PubChem CID 11199018) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
PubChem CID11199018
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
SMILESCC(C)N(/C=C/C=[N+]1CCCC1)C(C)C
InChIInChI=1S/C13H25N2/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14/h7,10-13H,5-6,8-9H2,1-4H3/q+1
InChIKeyPIPJRVVZEYUNGV-UHFFFAOYSA-N
XLogP2.50
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The IUPAC name of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine (CID 11199018) is (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine.
What is the SMILES notation for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The canonical SMILES for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine is CC(C)N(/C=C/C=[N+]1CCCC1)C(C)C.
What is the InChIKey of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The InChIKey is PIPJRVVZEYUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14/h7,10-13H,5-6,8-9H2,1-4H3/q+1.
What are the key properties of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine is sourced from PubChem (CID 11199018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).