1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium

C32H50N2O+2 — CID 102189069

IUPAC1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium
SMILESc1ccc([N+]2(CCCCOCCCC[N+]3(c4ccccc4)CCCCCC3)CCCCCC2)cc1
InChIInChI=1S/C32H50N2O/c1-2-12-24-33(23-11-1,31-19-7-5-8-20-31)27-15-17-29-35-30-18-16-28-34(25-13-3-4-14-26-34)32-21-9-6-10-22-32/h5-10,19-22H,1-4,11-18,23-30H2/q+2
InChIKeyGRMWIFZEQABXKT-UHFFFAOYSA-N
MW478.77 g/mol
LogP7.73
Rot. Bonds12

About 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium

1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium (PubChem CID 102189069) has the molecular formula C32H50N2O+2 and a molecular weight of 478.77 g/mol. Its IUPAC name is 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium.

Molecular Properties

Compound Name1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium
PubChem CID102189069
Molecular FormulaC32H50N2O+2
Molecular Weight478.77 g/mol
Exact Mass478.39
IUPAC Name1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium
SMILESc1ccc([N+]2(CCCCOCCCC[N+]3(c4ccccc4)CCCCCC3)CCCCCC2)cc1
InChIInChI=1S/C32H50N2O/c1-2-12-24-33(23-11-1,31-19-7-5-8-20-31)27-15-17-29-35-30-18-16-28-34(25-13-3-4-14-26-34)32-21-9-6-10-22-32/h5-10,19-22H,1-4,11-18,23-30H2/q+2
InChIKeyGRMWIFZEQABXKT-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium?
The IUPAC name of 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium (CID 102189069) is 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium.
What is the SMILES notation for 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium?
The canonical SMILES for 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium is c1ccc([N+]2(CCCCOCCCC[N+]3(c4ccccc4)CCCCCC3)CCCCCC2)cc1.
What is the InChIKey of 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium?
The InChIKey is GRMWIFZEQABXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O/c1-2-12-24-33(23-11-1,31-19-7-5-8-20-31)27-15-17-29-35-30-18-16-28-34(25-13-3-4-14-26-34)32-21-9-6-10-22-32/h5-10,19-22H,1-4,11-18,23-30H2/q+2.
What are the key properties of 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium?
1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium has a molecular weight of 478.77 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium is sourced from PubChem (CID 102189069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).