2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium

C13H24N+ — CID 59435176

IUPAC2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium
SMILESCC(C)=C1C(C(C)C)=[NH+]C(C)C1(C)C
InChIInChI=1S/C13H23N/c1-8(2)11-12(9(3)4)14-10(5)13(11,6)7/h9-10H,1-7H3/p+1
InChIKeyGQCUKROVUGMOIX-UHFFFAOYSA-O
MW194.34 g/mol
LogP1.93
Rot. Bonds1

About 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium

2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium (PubChem CID 59435176) has the molecular formula C13H24N+ and a molecular weight of 194.34 g/mol. Its IUPAC name is 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium.

Molecular Properties

Compound Name2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium
PubChem CID59435176
Molecular FormulaC13H24N+
Molecular Weight194.34 g/mol
Exact Mass194.19
IUPAC Name2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium
SMILESCC(C)=C1C(C(C)C)=[NH+]C(C)C1(C)C
InChIInChI=1S/C13H23N/c1-8(2)11-12(9(3)4)14-10(5)13(11,6)7/h9-10H,1-7H3/p+1
InChIKeyGQCUKROVUGMOIX-UHFFFAOYSA-O
XLogP1.93
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium?
The IUPAC name of 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium (CID 59435176) is 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium.
What is the SMILES notation for 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium?
The canonical SMILES for 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium is CC(C)=C1C(C(C)C)=[NH+]C(C)C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium?
The InChIKey is GQCUKROVUGMOIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N/c1-8(2)11-12(9(3)4)14-10(5)13(11,6)7/h9-10H,1-7H3/p+1.
What are the key properties of 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium?
2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium has a molecular weight of 194.34 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrol-1-ium is sourced from PubChem (CID 59435176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).