1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium

C9H18N+ — CID 58792439

IUPAC1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium
SMILESC[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C9H18N/c1-8(2)6-9(3,4)10(5)7-8/h7H,6H2,1-5H3/q+1
InChIKeyXGAGSALFWSXAPQ-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.91
Rot. Bonds

About 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium

1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium (PubChem CID 58792439) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium
PubChem CID58792439
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium
SMILESC[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C9H18N/c1-8(2)6-9(3,4)10(5)7-8/h7H,6H2,1-5H3/q+1
InChIKeyXGAGSALFWSXAPQ-UHFFFAOYSA-N
XLogP1.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium?
The IUPAC name of 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium (CID 58792439) is 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium is C[N+]1=CC(C)(C)CC1(C)C.
What is the InChIKey of 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium?
The InChIKey is XGAGSALFWSXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-8(2)6-9(3,4)10(5)7-8/h7H,6H2,1-5H3/q+1.
What are the key properties of 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium?
1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium has a molecular weight of 140.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,4-pentamethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 58792439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).