9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride

C24H40Cl2N4O — CID 155542810

IUPAC9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCCCCCCOc1ccc(/C(=N/[H])N2CCCC2)cc1)N1CCCC1
InChIInChI=1S/C24H38N4O.2ClH/c25-23(27-16-6-7-17-27)11-5-3-1-2-4-10-20-29-22-14-12-21(13-15-22)24(26)28-18-8-9-19-28;;/h12-15,25-26H,1-11,16-20H2;2*1H/b25-23-,26-24-;;
InChIKeyVHNZYMOWTWXYQI-BZQROKMSSA-N
MW471.52 g/mol
LogP6.13
Rot. Bonds11

About 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride

9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride (PubChem CID 155542810) has the molecular formula C24H40Cl2N4O and a molecular weight of 471.52 g/mol. Its IUPAC name is 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride.

Molecular Properties

Compound Name9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride
PubChem CID155542810
Molecular FormulaC24H40Cl2N4O
Molecular Weight471.52 g/mol
Exact Mass470.26
IUPAC Name9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCCCCCCOc1ccc(/C(=N/[H])N2CCCC2)cc1)N1CCCC1
InChIInChI=1S/C24H38N4O.2ClH/c25-23(27-16-6-7-17-27)11-5-3-1-2-4-10-20-29-22-14-12-21(13-15-22)24(26)28-18-8-9-19-28;;/h12-15,25-26H,1-11,16-20H2;2*1H/b25-23-,26-24-;;
InChIKeyVHNZYMOWTWXYQI-BZQROKMSSA-N
XLogP6.13
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride?
The IUPAC name of 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride (CID 155542810) is 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride.
What is the SMILES notation for 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride?
The canonical SMILES for 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride is Cl.Cl.[H]/N=C(/CCCCCCCCOc1ccc(/C(=N/[H])N2CCCC2)cc1)N1CCCC1.
What is the InChIKey of 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride?
The InChIKey is VHNZYMOWTWXYQI-BZQROKMSSA-N. The full InChI is InChI=1S/C24H38N4O.2ClH/c25-23(27-16-6-7-17-27)11-5-3-1-2-4-10-20-29-22-14-12-21(13-15-22)24(26)28-18-8-9-19-28;;/h12-15,25-26H,1-11,16-20H2;2*1H/b25-23-,26-24-;;.
What are the key properties of 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride?
9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride has a molecular weight of 471.52 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(pyrrolidine-1-carboximidoyl)phenoxy]-1-pyrrolidin-1-ylnonan-1-imine;dihydrochloride is sourced from PubChem (CID 155542810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).