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

C13H24ClN2+ — CID 11338247

IUPAC(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
SMILESCC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C
InChIInChI=1S/C13H24ClN2/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15/h9-12H,5-8H2,1-4H3/q+1
InChIKeyXWEBIYGWXNMEOV-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.06
Rot. Bonds4

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

(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine (PubChem CID 11338247) has the molecular formula C13H24ClN2+ and a molecular weight of 243.80 g/mol. Its IUPAC name is (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
PubChem CID11338247
Molecular FormulaC13H24ClN2+
Molecular Weight243.80 g/mol
Exact Mass243.16
IUPAC Name(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
SMILESCC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C
InChIInChI=1S/C13H24ClN2/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15/h9-12H,5-8H2,1-4H3/q+1
InChIKeyXWEBIYGWXNMEOV-UHFFFAOYSA-N
XLogP3.06
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.06
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 (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The IUPAC name of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine (CID 11338247) is (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The canonical SMILES for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine is CC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C.
What is the InChIKey of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
The InChIKey is XWEBIYGWXNMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN2/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15/h9-12H,5-8H2,1-4H3/q+1.
What are the key properties of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine?
(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine is sourced from PubChem (CID 11338247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).