N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine

C21H24N3+ — CID 139245669

IUPACN-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine
SMILESc1ccc2c(Nc3c(N4CCCC4)c3=[N+]3CCCC3)cccc2c1
InChIInChI=1S/C21H23N3/c1-2-10-17-16(8-1)9-7-11-18(17)22-19-20(23-12-3-4-13-23)21(19)24-14-5-6-15-24/h1-2,7-11H,3-6,12-15H2/p+1
InChIKeyFVFTXUBZJKYSSD-UHFFFAOYSA-O
MW318.44 g/mol
LogP3.63
Rot. Bonds3

About N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine

N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine (PubChem CID 139245669) has the molecular formula C21H24N3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine
PubChem CID139245669
Molecular FormulaC21H24N3+
Molecular Weight318.44 g/mol
Exact Mass318.20
IUPAC NameN-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine
SMILESc1ccc2c(Nc3c(N4CCCC4)c3=[N+]3CCCC3)cccc2c1
InChIInChI=1S/C21H23N3/c1-2-10-17-16(8-1)9-7-11-18(17)22-19-20(23-12-3-4-13-23)21(19)24-14-5-6-15-24/h1-2,7-11H,3-6,12-15H2/p+1
InChIKeyFVFTXUBZJKYSSD-UHFFFAOYSA-O
XLogP3.63
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine?
The IUPAC name of N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine (CID 139245669) is N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine.
What is the SMILES notation for N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine?
The canonical SMILES for N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine is c1ccc2c(Nc3c(N4CCCC4)c3=[N+]3CCCC3)cccc2c1.
What is the InChIKey of N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine?
The InChIKey is FVFTXUBZJKYSSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3/c1-2-10-17-16(8-1)9-7-11-18(17)22-19-20(23-12-3-4-13-23)21(19)24-14-5-6-15-24/h1-2,7-11H,3-6,12-15H2/p+1.
What are the key properties of N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine?
N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine has a molecular weight of 318.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine is sourced from PubChem (CID 139245669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).