N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride

C22H30Cl6N2 — CID 45264163

IUPACN,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCNC(c1c(Cl)cccc1Cl)C(NCCCC)c1c(Cl)cccc1Cl.Cl.Cl
InChIInChI=1S/C22H28Cl4N2.2ClH/c1-3-5-13-27-21(19-15(23)9-7-10-16(19)24)22(28-14-6-4-2)20-17(25)11-8-12-18(20)26;;/h7-12,21-22,27-28H,3-6,13-14H2,1-2H3;2*1H
InChIKeyIZGVOAYHXWDDML-UHFFFAOYSA-N
MW535.21 g/mol
LogP8.71
Rot. Bonds11

About N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride

N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 45264163) has the molecular formula C22H30Cl6N2 and a molecular weight of 535.21 g/mol. Its IUPAC name is N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
PubChem CID45264163
Molecular FormulaC22H30Cl6N2
Molecular Weight535.21 g/mol
Exact Mass532.05
IUPAC NameN,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCNC(c1c(Cl)cccc1Cl)C(NCCCC)c1c(Cl)cccc1Cl.Cl.Cl
InChIInChI=1S/C22H28Cl4N2.2ClH/c1-3-5-13-27-21(19-15(23)9-7-10-16(19)24)22(28-14-6-4-2)20-17(25)11-8-12-18(20)26;;/h7-12,21-22,27-28H,3-6,13-14H2,1-2H3;2*1H
InChIKeyIZGVOAYHXWDDML-UHFFFAOYSA-N
XLogP8.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.21
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride (CID 45264163) is N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride is CCCCNC(c1c(Cl)cccc1Cl)C(NCCCC)c1c(Cl)cccc1Cl.Cl.Cl.
What is the InChIKey of N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is IZGVOAYHXWDDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl4N2.2ClH/c1-3-5-13-27-21(19-15(23)9-7-10-16(19)24)22(28-14-6-4-2)20-17(25)11-8-12-18(20)26;;/h7-12,21-22,27-28H,3-6,13-14H2,1-2H3;2*1H.
What are the key properties of N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 535.21 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-1,2-bis(2,6-dichlorophenyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 45264163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).