2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium

C15H24N2+2 — CID 58121440

IUPAC2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium
SMILESCC(C)C1=[N+](C[N+]2=C(C(C)C)CC=C2)C=CC1
InChIInChI=1S/C15H24N2/c1-12(2)14-7-5-9-16(14)11-17-10-6-8-15(17)13(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2
InChIKeyNTSLPQXEGVVZTQ-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.00
Rot. Bonds4

About 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium

2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium (PubChem CID 58121440) has the molecular formula C15H24N2+2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium
PubChem CID58121440
Molecular FormulaC15H24N2+2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium
SMILESCC(C)C1=[N+](C[N+]2=C(C(C)C)CC=C2)C=CC1
InChIInChI=1S/C15H24N2/c1-12(2)14-7-5-9-16(14)11-17-10-6-8-15(17)13(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2
InChIKeyNTSLPQXEGVVZTQ-UHFFFAOYSA-N
XLogP3.00
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.00
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 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium?
The IUPAC name of 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium (CID 58121440) is 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium.
What is the SMILES notation for 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium?
The canonical SMILES for 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium is CC(C)C1=[N+](C[N+]2=C(C(C)C)CC=C2)C=CC1.
What is the InChIKey of 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium?
The InChIKey is NTSLPQXEGVVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12(2)14-7-5-9-16(14)11-17-10-6-8-15(17)13(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2.
What are the key properties of 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium?
2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium has a molecular weight of 232.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-[(2-propan-2-yl-3H-pyrrol-1-ium-1-yl)methyl]-3H-pyrrol-1-ium is sourced from PubChem (CID 58121440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).