dimethyl(4-pyren-1-ylbutyl)azanium

C22H24N+ — CID 169260446

IUPACdimethyl(4-pyren-1-ylbutyl)azanium
SMILESC[NH+](C)CCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23N/c1-23(2)15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h5,7-14H,3-4,6,15H2,1-2H3/p+1
InChIKeyHCIJCLNLFJEABV-UHFFFAOYSA-O
MW302.44 g/mol
LogP4.05
Rot. Bonds5

About dimethyl(4-pyren-1-ylbutyl)azanium

dimethyl(4-pyren-1-ylbutyl)azanium (PubChem CID 169260446) has the molecular formula C22H24N+ and a molecular weight of 302.44 g/mol. Its IUPAC name is dimethyl(4-pyren-1-ylbutyl)azanium.

Molecular Properties

Compound Namedimethyl(4-pyren-1-ylbutyl)azanium
PubChem CID169260446
Molecular FormulaC22H24N+
Molecular Weight302.44 g/mol
Exact Mass302.19
IUPAC Namedimethyl(4-pyren-1-ylbutyl)azanium
SMILESC[NH+](C)CCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23N/c1-23(2)15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h5,7-14H,3-4,6,15H2,1-2H3/p+1
InChIKeyHCIJCLNLFJEABV-UHFFFAOYSA-O
XLogP4.05
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-hexadecylpyrene
CID 12966317
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
N-(4-pyren-1-ylbutyl)ethanimine
CID 102513984
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
4-pyren-1-ylbutanoic acid
CID 158173508
1,6-dioctadecylpyrene
CID 59510038
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871

Frequently Asked Questions

What is the IUPAC name of dimethyl(4-pyren-1-ylbutyl)azanium?
The IUPAC name of dimethyl(4-pyren-1-ylbutyl)azanium (CID 169260446) is dimethyl(4-pyren-1-ylbutyl)azanium.
What is the SMILES notation for dimethyl(4-pyren-1-ylbutyl)azanium?
The canonical SMILES for dimethyl(4-pyren-1-ylbutyl)azanium is C[NH+](C)CCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of dimethyl(4-pyren-1-ylbutyl)azanium?
The InChIKey is HCIJCLNLFJEABV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N/c1-23(2)15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h5,7-14H,3-4,6,15H2,1-2H3/p+1.
What are the key properties of dimethyl(4-pyren-1-ylbutyl)azanium?
dimethyl(4-pyren-1-ylbutyl)azanium has a molecular weight of 302.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(4-pyren-1-ylbutyl)azanium is sourced from PubChem (CID 169260446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).