N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine

C9H19N2+ — CID 170085709

IUPACN,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine
SMILESC/N=C1\CCC[N+]1(C)C(C)C
InChIInChI=1S/C9H19N2/c1-8(2)11(4)7-5-6-9(11)10-3/h8H,5-7H2,1-4H3/q+1/b10-9+
InChIKeyKCMKFVQWIVRSDI-MDZDMXLPSA-N
MW155.26 g/mol
LogP1.66
Rot. Bonds1

About N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine

N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine (PubChem CID 170085709) has the molecular formula C9H19N2+ and a molecular weight of 155.26 g/mol. Its IUPAC name is N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine.

Molecular Properties

Compound NameN,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine
PubChem CID170085709
Molecular FormulaC9H19N2+
Molecular Weight155.26 g/mol
Exact Mass155.15
IUPAC NameN,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine
SMILESC/N=C1\CCC[N+]1(C)C(C)C
InChIInChI=1S/C9H19N2/c1-8(2)11(4)7-5-6-9(11)10-3/h8H,5-7H2,1-4H3/q+1/b10-9+
InChIKeyKCMKFVQWIVRSDI-MDZDMXLPSA-N
XLogP1.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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N-ethyl-1-methylpyrrolidin-2-imine
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(1-Methylpyrrolidin-2-ylidene)cyanamide
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CID 15935236
6-Methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 66808125
N-tert-butyl-1-pyrrolidin-1-ylethanimine
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1-Butyl-2-ethyl-4,5-dihydroimidazole
CID 86103198
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CID 13042448

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine?
The IUPAC name of N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine (CID 170085709) is N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine.
What is the SMILES notation for N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine?
The canonical SMILES for N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine is C/N=C1\CCC[N+]1(C)C(C)C.
What is the InChIKey of N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine?
The InChIKey is KCMKFVQWIVRSDI-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H19N2/c1-8(2)11(4)7-5-6-9(11)10-3/h8H,5-7H2,1-4H3/q+1/b10-9+.
What are the key properties of N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine?
N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine has a molecular weight of 155.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-1-propan-2-ylpyrrolidin-1-ium-2-imine is sourced from PubChem (CID 170085709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).