N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine

C33H48N10+2 — CID 121364502

IUPACN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine
SMILESCCN(CCCN(CC)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1
InChIInChI=1S/C33H48N10/c1-7-38(30-18-14-28(15-19-30)34-36-32-40(9-3)24-25-41(32)10-4)22-13-23-39(8-2)31-20-16-29(17-21-31)35-37-33-42(11-5)26-27-43(33)12-6/h14-21,24-27H,7-13,22-23H2,1-6H3/q+2
InChIKeyDEZUNNJSJRKXDM-UHFFFAOYSA-N
MW584.82 g/mol
LogP7.52
Rot. Bonds16

About N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine

N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine (PubChem CID 121364502) has the molecular formula C33H48N10+2 and a molecular weight of 584.82 g/mol. Its IUPAC name is N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine
PubChem CID121364502
Molecular FormulaC33H48N10+2
Molecular Weight584.82 g/mol
Exact Mass584.41
IUPAC NameN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine
SMILESCCN(CCCN(CC)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1
InChIInChI=1S/C33H48N10/c1-7-38(30-18-14-28(15-19-30)34-36-32-40(9-3)24-25-41(32)10-4)22-13-23-39(8-2)31-20-16-29(17-21-31)35-37-33-42(11-5)26-27-43(33)12-6/h14-21,24-27H,7-13,22-23H2,1-6H3/q+2
InChIKeyDEZUNNJSJRKXDM-UHFFFAOYSA-N
XLogP7.52
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine?
The IUPAC name of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine (CID 121364502) is N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine?
The canonical SMILES for N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine is CCN(CCCN(CC)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1.
What is the InChIKey of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine?
The InChIKey is DEZUNNJSJRKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N10/c1-7-38(30-18-14-28(15-19-30)34-36-32-40(9-3)24-25-41(32)10-4)22-13-23-39(8-2)31-20-16-29(17-21-31)35-37-33-42(11-5)26-27-43(33)12-6/h14-21,24-27H,7-13,22-23H2,1-6H3/q+2.
What are the key properties of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine?
N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine has a molecular weight of 584.82 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121364502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).