N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine

C13H25N2+ — CID 10490549

IUPACN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine
SMILESCC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1
InChIInChI=1S/C13H24N2/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7/h8H,9H2,1-7H3/p+1
InChIKeyYMZFGSCBLSYVSA-UHFFFAOYSA-O
MW209.36 g/mol
LogP2.54
Rot. Bonds

About N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine

N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine (PubChem CID 10490549) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine.

Molecular Properties

Compound NameN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine
PubChem CID10490549
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC NameN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine
SMILESCC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1
InChIInChI=1S/C13H24N2/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7/h8H,9H2,1-7H3/p+1
InChIKeyYMZFGSCBLSYVSA-UHFFFAOYSA-O
XLogP2.54
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine?
The IUPAC name of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine (CID 10490549) is N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine.
What is the SMILES notation for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine?
The canonical SMILES for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine is CC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1.
What is the InChIKey of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine?
The InChIKey is YMZFGSCBLSYVSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7/h8H,9H2,1-7H3/p+1.
What are the key properties of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine?
N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine has a molecular weight of 209.36 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine is sourced from PubChem (CID 10490549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).