trimethyl(5-pyren-1-ylpentyl)azanium

C48H56N2+2 — CID 139253214

IUPACtrimethyl(5-pyren-1-ylpentyl)azanium
SMILESC[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34.C[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C24H28N/c2*1-25(2,3)17-6-4-5-8-18-11-12-21-14-13-19-9-7-10-20-15-16-22(18)24(21)23(19)20/h2*7,9-16H,4-6,8,17H2,1-3H3/q2*+1
InChIKeyNQTANHOLVUOKLK-UHFFFAOYSA-N
MW660.99 g/mol
LogP12.01
Rot. Bonds12

About trimethyl(5-pyren-1-ylpentyl)azanium

trimethyl(5-pyren-1-ylpentyl)azanium (PubChem CID 139253214) has the molecular formula C48H56N2+2 and a molecular weight of 660.99 g/mol. Its IUPAC name is trimethyl(5-pyren-1-ylpentyl)azanium.

Molecular Properties

Compound Nametrimethyl(5-pyren-1-ylpentyl)azanium
PubChem CID139253214
Molecular FormulaC48H56N2+2
Molecular Weight660.99 g/mol
Exact Mass660.44
IUPAC Nametrimethyl(5-pyren-1-ylpentyl)azanium
SMILESC[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34.C[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C24H28N/c2*1-25(2,3)17-6-4-5-8-18-11-12-21-14-13-19-9-7-10-20-15-16-22(18)24(21)23(19)20/h2*7,9-16H,4-6,8,17H2,1-3H3/q2*+1
InChIKeyNQTANHOLVUOKLK-UHFFFAOYSA-N
XLogP12.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 512.01
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl(5-pyren-1-ylpentyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-hexadecylpyrene
CID 12966317
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1,6-dioctadecylpyrene
CID 59510038
N-(4-pyren-1-ylbutyl)ethanimine
CID 102513984
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
4-pyren-1-ylbutanoic acid
CID 158173508

Frequently Asked Questions

What is the IUPAC name of trimethyl(5-pyren-1-ylpentyl)azanium?
The IUPAC name of trimethyl(5-pyren-1-ylpentyl)azanium (CID 139253214) is trimethyl(5-pyren-1-ylpentyl)azanium.
What is the SMILES notation for trimethyl(5-pyren-1-ylpentyl)azanium?
The canonical SMILES for trimethyl(5-pyren-1-ylpentyl)azanium is C[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34.C[N+](C)(C)CCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of trimethyl(5-pyren-1-ylpentyl)azanium?
The InChIKey is NQTANHOLVUOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N/c2*1-25(2,3)17-6-4-5-8-18-11-12-21-14-13-19-9-7-10-20-15-16-22(18)24(21)23(19)20/h2*7,9-16H,4-6,8,17H2,1-3H3/q2*+1.
What are the key properties of trimethyl(5-pyren-1-ylpentyl)azanium?
trimethyl(5-pyren-1-ylpentyl)azanium has a molecular weight of 660.99 g/mol, XLogP of 12.01, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(5-pyren-1-ylpentyl)azanium is sourced from PubChem (CID 139253214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).