1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium

C12H22N3+ — CID 11666491

IUPAC1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium
SMILESCCCCn1cc[n+](C[C@@H]2CCCN2)c1
InChIInChI=1S/C12H22N3/c1-2-3-7-14-8-9-15(11-14)10-12-5-4-6-13-12/h8-9,11-13H,2-7,10H2,1H3/q+1/t12-/m0/s1
InChIKeyMSARUAFFWZCZHC-LBPRGKRZSA-N
MW208.33 g/mol
LogP1.33
Rot. Bonds5

About 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium

1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium (PubChem CID 11666491) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium
PubChem CID11666491
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC Name1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium
SMILESCCCCn1cc[n+](C[C@@H]2CCCN2)c1
InChIInChI=1S/C12H22N3/c1-2-3-7-14-8-9-15(11-14)10-12-5-4-6-13-12/h8-9,11-13H,2-7,10H2,1H3/q+1/t12-/m0/s1
InChIKeyMSARUAFFWZCZHC-LBPRGKRZSA-N
XLogP1.33
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium?
The IUPAC name of 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium (CID 11666491) is 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium?
The canonical SMILES for 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium is CCCCn1cc[n+](C[C@@H]2CCCN2)c1.
What is the InChIKey of 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium?
The InChIKey is MSARUAFFWZCZHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N3/c1-2-3-7-14-8-9-15(11-14)10-12-5-4-6-13-12/h8-9,11-13H,2-7,10H2,1H3/q+1/t12-/m0/s1.
What are the key properties of 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium?
1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium has a molecular weight of 208.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium is sourced from PubChem (CID 11666491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).