N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine

C9H18ClN2+ — CID 11566196

IUPACN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(Cl)=[N+]1CCCC1
InChIInChI=1S/C9H18ClN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1
InChIKeyNCFWVTGMZJMSSD-UHFFFAOYSA-N
MW189.71 g/mol
LogP1.73
Rot. Bonds2

About N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine

N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (PubChem CID 11566196) has the molecular formula C9H18ClN2+ and a molecular weight of 189.71 g/mol. Its IUPAC name is N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
PubChem CID11566196
Molecular FormulaC9H18ClN2+
Molecular Weight189.71 g/mol
Exact Mass189.12
IUPAC NameN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(Cl)=[N+]1CCCC1
InChIInChI=1S/C9H18ClN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1
InChIKeyNCFWVTGMZJMSSD-UHFFFAOYSA-N
XLogP1.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The IUPAC name of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (CID 11566196) is N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The canonical SMILES for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is CCN(CC)C(Cl)=[N+]1CCCC1.
What is the InChIKey of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The InChIKey is NCFWVTGMZJMSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1.
What are the key properties of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine has a molecular weight of 189.71 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is sourced from PubChem (CID 11566196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).