N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine

C35H52N10+2 — CID 121364494

IUPACN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine
SMILESCCN(CCCCCN(CC)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1
InChIInChI=1S/C35H52N10/c1-7-40(32-20-16-30(17-21-32)36-38-34-42(9-3)26-27-43(34)10-4)24-14-13-15-25-41(8-2)33-22-18-31(19-23-33)37-39-35-44(11-5)28-29-45(35)12-6/h16-23,26-29H,7-15,24-25H2,1-6H3/q+2
InChIKeyDLCBUNNHDIYATD-UHFFFAOYSA-N
MW612.87 g/mol
LogP8.30
Rot. Bonds18

About N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine

N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine (PubChem CID 121364494) has the molecular formula C35H52N10+2 and a molecular weight of 612.87 g/mol. Its IUPAC name is N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine
PubChem CID121364494
Molecular FormulaC35H52N10+2
Molecular Weight612.87 g/mol
Exact Mass612.44
IUPAC NameN,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine
SMILESCCN(CCCCCN(CC)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1)c1ccc(/N=N/c2n(CC)cc[n+]2CC)cc1
InChIInChI=1S/C35H52N10/c1-7-40(32-20-16-30(17-21-32)36-38-34-42(9-3)26-27-43(34)10-4)24-14-13-15-25-41(8-2)33-22-18-31(19-23-33)37-39-35-44(11-5)28-29-45(35)12-6/h16-23,26-29H,7-15,24-25H2,1-6H3/q+2
InChIKeyDLCBUNNHDIYATD-UHFFFAOYSA-N
XLogP8.30
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 58.30
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine
CID 121364502
(1,3-diethylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
CID 145088080
N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
CID 158368004
(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene
CID 130423907
tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
CID 122549241
4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
CID 140900688
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 163804345
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 59146689
N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 122549857
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine?
The IUPAC name of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine (CID 121364494) is N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine?
The canonical SMILES for N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine is CCN(CCCCCN(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'-diethylpentane-1,5-diamine?
The InChIKey is DLCBUNNHDIYATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N10/c1-7-40(32-20-16-30(17-21-32)36-38-34-42(9-3)26-27-43(34)10-4)24-14-13-15-25-41(8-2)33-22-18-31(19-23-33)37-39-35-44(11-5)28-29-45(35)12-6/h16-23,26-29H,7-15,24-25H2,1-6H3/q+2.
What are the key properties of N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine?
N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine has a molecular weight of 612.87 g/mol, XLogP of 8.30, 18 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'-diethylpentane-1,5-diamine is sourced from PubChem (CID 121364494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).