N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine

C11H24N3+ — CID 139239391

IUPACN,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine
SMILESCC(C)NC(NC(C)C)=[N+]1CCCC1
InChIInChI=1S/C11H23N3/c1-9(2)12-11(13-10(3)4)14-7-5-6-8-14/h9-10H,5-8H2,1-4H3,(H,12,13)/p+1
InChIKeyQNKWRUWWMNOUAK-UHFFFAOYSA-O
MW198.33 g/mol
LogP1.14
Rot. Bonds2

About N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine

N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine (PubChem CID 139239391) has the molecular formula C11H24N3+ and a molecular weight of 198.33 g/mol. Its IUPAC name is N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine.

Molecular Properties

Compound NameN,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine
PubChem CID139239391
Molecular FormulaC11H24N3+
Molecular Weight198.33 g/mol
Exact Mass198.20
IUPAC NameN,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine
SMILESCC(C)NC(NC(C)C)=[N+]1CCCC1
InChIInChI=1S/C11H23N3/c1-9(2)12-11(13-10(3)4)14-7-5-6-8-14/h9-10H,5-8H2,1-4H3,(H,12,13)/p+1
InChIKeyQNKWRUWWMNOUAK-UHFFFAOYSA-O
XLogP1.14
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The IUPAC name of N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine (CID 139239391) is N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine.
What is the SMILES notation for N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The canonical SMILES for N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine is CC(C)NC(NC(C)C)=[N+]1CCCC1.
What is the InChIKey of N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The InChIKey is QNKWRUWWMNOUAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H23N3/c1-9(2)12-11(13-10(3)4)14-7-5-6-8-14/h9-10H,5-8H2,1-4H3,(H,12,13)/p+1.
What are the key properties of N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine has a molecular weight of 198.33 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-di(propan-2-yl)-1-pyrrolidin-1-ium-1-ylidenemethanediamine is sourced from PubChem (CID 139239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).