4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide

C34H32BrN9O4 — CID 87580529

IUPAC4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2ccc(/C=N/N=C(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.[Br-]
InChIInChI=1S/C34H32N9O4.BrH/c1-3-41(23-22-40-21-20-39(2)25-40)31-18-12-30(13-19-31)37-36-29-10-4-26(5-11-29)24-35-38-34(27-6-14-32(15-7-27)42(44)45)28-8-16-33(17-9-28)43(46)47;/h4-21,24-25H,3,22-23H2,1-2H3;1H/q+1;/p-1/b35-24+,37-36+;
InChIKeyCTSLASSEQCURDH-ISZYOMJHSA-M
MW710.59 g/mol
LogP3.95
Rot. Bonds13

About 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide

4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide (PubChem CID 87580529) has the molecular formula C34H32BrN9O4 and a molecular weight of 710.59 g/mol. Its IUPAC name is 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide.

Molecular Properties

Compound Name4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
PubChem CID87580529
Molecular FormulaC34H32BrN9O4
Molecular Weight710.59 g/mol
Exact Mass709.18
IUPAC Name4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2ccc(/C=N/N=C(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.[Br-]
InChIInChI=1S/C34H32N9O4.BrH/c1-3-41(23-22-40-21-20-39(2)25-40)31-18-12-30(13-19-31)37-36-29-10-4-26(5-11-29)24-35-38-34(27-6-14-32(15-7-27)42(44)45)28-8-16-33(17-9-28)43(46)47;/h4-21,24-25H,3,22-23H2,1-2H3;1H/q+1;/p-1/b35-24+,37-36+;
InChIKeyCTSLASSEQCURDH-ISZYOMJHSA-M
XLogP3.95
TPSA147.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
CID 87673229
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline
CID 118118878
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
CID 173112369
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The IUPAC name of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide (CID 87580529) is 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide.
What is the SMILES notation for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The canonical SMILES for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide is CCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2ccc(/C=N/N=C(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.[Br-].
What is the InChIKey of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The InChIKey is CTSLASSEQCURDH-ISZYOMJHSA-M. The full InChI is InChI=1S/C34H32N9O4.BrH/c1-3-41(23-22-40-21-20-39(2)25-40)31-18-12-30(13-19-31)37-36-29-10-4-26(5-11-29)24-35-38-34(27-6-14-32(15-7-27)42(44)45)28-8-16-33(17-9-28)43(46)47;/h4-21,24-25H,3,22-23H2,1-2H3;1H/q+1;/p-1/b35-24+,37-36+;.
What are the key properties of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide has a molecular weight of 710.59 g/mol, XLogP of 3.95, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide is sourced from PubChem (CID 87580529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).