N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate

C19H27BrN2O — CID 21126988

IUPACN-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate
SMILESC[N+]1(CCN(c2ccccc2)c2ccccc2)CCCC1.O.[Br-]
InChIInChI=1S/C19H25N2.BrH.H2O/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19;;/h2-7,10-13H,8-9,14-17H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyIVNGJGIUUZSRNL-UHFFFAOYSA-M
MW379.34 g/mol
LogP0.24
Rot. Bonds5

About N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate

N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate (PubChem CID 21126988) has the molecular formula C19H27BrN2O and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate
PubChem CID21126988
Molecular FormulaC19H27BrN2O
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC NameN-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate
SMILESC[N+]1(CCN(c2ccccc2)c2ccccc2)CCCC1.O.[Br-]
InChIInChI=1S/C19H25N2.BrH.H2O/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19;;/h2-7,10-13H,8-9,14-17H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyIVNGJGIUUZSRNL-UHFFFAOYSA-M
XLogP0.24
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate?
The IUPAC name of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate (CID 21126988) is N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate.
What is the SMILES notation for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate?
The canonical SMILES for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate is C[N+]1(CCN(c2ccccc2)c2ccccc2)CCCC1.O.[Br-].
What is the InChIKey of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate?
The InChIKey is IVNGJGIUUZSRNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N2.BrH.H2O/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19;;/h2-7,10-13H,8-9,14-17H2,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate?
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate has a molecular weight of 379.34 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate is sourced from PubChem (CID 21126988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).