1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium

C9H16N+ — CID 20667180

IUPAC1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium
SMILESCC1=C(C)[N+](C)=C(C)C1C
InChIInChI=1S/C9H16N/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3/q+1
InChIKeySRVJSYJFJMCGDQ-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.03
Rot. Bonds

About 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium

1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium (PubChem CID 20667180) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium
PubChem CID20667180
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium
SMILESCC1=C(C)[N+](C)=C(C)C1C
InChIInChI=1S/C9H16N/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3/q+1
InChIKeySRVJSYJFJMCGDQ-UHFFFAOYSA-N
XLogP2.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.03
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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Related Compounds

1,2,3,3,4,5-Hexamethylpyrrol-1-ium
CID 21043311
4-ethyl-2,3,5-trimethyl-3H-pyrrole
CID 21054911
1,2,4,5-tetramethyl-3H-pyrrol-1-ium
CID 21335521
2,3,4,5-tetramethyl-3H-pyrrole
CID 53757448
2-methyl-4,5-di(propan-2-yl)-3H-pyrrole
CID 58201783
carbanide;meitnerium;2,3,4,5-tetramethyl-3H-pyrrole
CID 59085074
2,4-dimethyl-5-propan-2-yl-3H-pyrrole
CID 68249327
4-methyl-2,5-di(propan-2-yl)-3H-pyrrole
CID 68404428
2,4-dimethyl-5-(3-methylbutan-2-yl)-3H-pyrrole
CID 90261875
(3S)-2,3-dimethyl-5-propan-2-ylidene-3,4-dihydropyrrole
CID 117758210
1,4,5,6-Tetramethyl-3,4-dihydropyridin-1-ium
CID 118916334
2,3,4-trimethyl-5-propan-2-yl-3H-pyrrole
CID 118924493

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium?
The IUPAC name of 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium (CID 20667180) is 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium is CC1=C(C)[N+](C)=C(C)C1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium?
The InChIKey is SRVJSYJFJMCGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3/q+1.
What are the key properties of 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium?
1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium has a molecular weight of 138.23 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20667180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).