(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium

C7H14N+ — CID 163906586

IUPAC(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium
SMILESC[C@H]1C=C[N+](C)(C)C1
InChIInChI=1S/C7H14N/c1-7-4-5-8(2,3)6-7/h4-5,7H,6H2,1-3H3/q+1/t7-/m0/s1
InChIKeyCCQDFLNKMVMJAO-ZETCQYMHSA-N
MW112.20 g/mol
LogP1.23
Rot. Bonds

About (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium

(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium (PubChem CID 163906586) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium
PubChem CID163906586
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium
SMILESC[C@H]1C=C[N+](C)(C)C1
InChIInChI=1S/C7H14N/c1-7-4-5-8(2,3)6-7/h4-5,7H,6H2,1-3H3/q+1/t7-/m0/s1
InChIKeyCCQDFLNKMVMJAO-ZETCQYMHSA-N
XLogP1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium?
The IUPAC name of (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium (CID 163906586) is (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium?
The canonical SMILES for (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium is C[C@H]1C=C[N+](C)(C)C1.
What is the InChIKey of (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium?
The InChIKey is CCQDFLNKMVMJAO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14N/c1-7-4-5-8(2,3)6-7/h4-5,7H,6H2,1-3H3/q+1/t7-/m0/s1.
What are the key properties of (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium?
(3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium has a molecular weight of 112.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 163906586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).