3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium

C10H16N+ — CID 91216970

IUPAC3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium
SMILESCC(C)=[N+]1C=CC(C(C)C)=C1
InChIInChI=1S/C10H16N/c1-8(2)10-5-6-11(7-10)9(3)4/h5-8H,1-4H3/q+1
InChIKeyOMGKMOUWDSNLOA-UHFFFAOYSA-N
MW150.24 g/mol
LogP2.55
Rot. Bonds1

About 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium

3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium (PubChem CID 91216970) has the molecular formula C10H16N+ and a molecular weight of 150.24 g/mol. Its IUPAC name is 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium.

Molecular Properties

Compound Name3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium
PubChem CID91216970
Molecular FormulaC10H16N+
Molecular Weight150.24 g/mol
Exact Mass150.13
IUPAC Name3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium
SMILESCC(C)=[N+]1C=CC(C(C)C)=C1
InChIInChI=1S/C10H16N/c1-8(2)10-5-6-11(7-10)9(3)4/h5-8H,1-4H3/q+1
InChIKeyOMGKMOUWDSNLOA-UHFFFAOYSA-N
XLogP2.55
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 52.55
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-trimethyl-3H-pyrrol-1-ium
CID 54246966
1,2-di(propan-2-yl)-3H-pyrrol-1-ium
CID 60102694
N-[(E)-4-methylpent-1-enyl]butan-2-imine
CID 90063487
N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]propan-2-imine
CID 91546308
N-(2-propan-2-ylbuta-1,3-dienyl)propan-2-imine
CID 123161394
N,N,2-trimethyl-5-(propan-2-ylideneamino)pent-4-en-1-amine
CID 123324348
Methyl-(3-methylhepta-1,3,5-trienyl)-propan-2-ylideneazanium
CID 123423978
N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 132011401
N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]but-3-en-2-imine
CID 135127505
3-methyl-N-[(Z)-3-methylidenehex-1-enyl]pentan-2-imine
CID 135210422
ethane;3-methyl-N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 143518274
3-methyl-N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 143518275

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium?
The IUPAC name of 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium (CID 91216970) is 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium.
What is the SMILES notation for 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium?
The canonical SMILES for 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium is CC(C)=[N+]1C=CC(C(C)C)=C1.
What is the InChIKey of 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium?
The InChIKey is OMGKMOUWDSNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N/c1-8(2)10-5-6-11(7-10)9(3)4/h5-8H,1-4H3/q+1.
What are the key properties of 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium?
3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium has a molecular weight of 150.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-propan-2-ylidenepyrrol-1-ium is sourced from PubChem (CID 91216970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).