ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol

C34H35N5O2 — CID 136618865

IUPACethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
SMILESCC.CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(NC)cc2)c1O
InChIInChI=1S/C32H29N5O2.C2H6/c1-3-20-8-4-6-10-27(20)37-39-19-22-18-21-12-17-26-25-9-5-7-11-28(25)34-30(26)29(21)31(32(22)38)36-35-24-15-13-23(33-2)14-16-24;1-2/h4-18,33-34,37-38H,3,19H2,1-2H3;1-2H3/b36-35+;
InChIKeyGUGSKSIRNATRJH-KPYQYLATSA-N
MW545.69 g/mol
LogP9.77
Rot. Bonds8

About ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol

ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol (PubChem CID 136618865) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol.

Molecular Properties

Compound Nameethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
PubChem CID136618865
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Nameethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
SMILESCC.CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(NC)cc2)c1O
InChIInChI=1S/C32H29N5O2.C2H6/c1-3-20-8-4-6-10-27(20)37-39-19-22-18-21-12-17-26-25-9-5-7-11-28(25)34-30(26)29(21)31(32(22)38)36-35-24-15-13-23(33-2)14-16-24;1-2/h4-18,33-34,37-38H,3,19H2,1-2H3;1-2H3/b36-35+;
InChIKeyGUGSKSIRNATRJH-KPYQYLATSA-N
XLogP9.77
TPSA94.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
CID 136951613
N-[8-chloro-1-[[9-[[8-chloro-3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]-2-ethylbenzamide
CID 22964779
3-[aminooxy-(2-ethylphenyl)methyl]-1-[[4-[4-[[3-[aminooxy-(2-ethylphenyl)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[aminooxy-(2-ethylphenyl)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 23565941
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-2-hydroxy-N-(2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 136620032
N-(2-ethylphenyl)-1,2-dimethyl-11H-benzo[a]carbazole-3-carboxamide
CID 20656390
2-hydroxy-1-[[4-[(1E,3E,5E,7E)-8-[4-[[2-hydroxy-3-(phenylcarbamoyl)-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]octa-1,3,5,7-tetraenyl]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 139655308
4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
CID 136600891
2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-(naphthalen-1-yldiazenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 148944384
ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 136658590
1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 163459790
(2-ethylphenyl)-[1-[[4-(N-[4-[[3-[(2-ethylphenyl)-methylcarbamoyl]-2-methoxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]-4-methylanilino)phenyl]diazenyl]-2-methoxy-11H-benzo[a]carbazol-3-yl]-formyl-methylazanium
CID 161240089
8-chloro-1-[[4-[4-[[8-chloro-3-[(2-ethylphenyl)-methylcarbamoyl]-2-methyl-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[8-chloro-2-methoxy-3-[methyl-(2-prop-1-ynylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-N,2-dimethyl-11H-benzo[a]carbazole-3-carboxamide;N-(2-ethylphenyl)-1-[[4-[N-[4-[[3-[(2-ethylphenyl)-methylcarbamoyl]-2-methoxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]-4-[[3-[(2-ethylphenyl)-methylcarbamoyl]-2-methyl-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N,2-dimethyl-11H-benzo[a]carbazole-3-carboxamide
CID 159746814

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol?
The IUPAC name of ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol (CID 136618865) is ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol.
What is the SMILES notation for ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol?
The canonical SMILES for ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol is CC.CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(NC)cc2)c1O.
What is the InChIKey of ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol?
The InChIKey is GUGSKSIRNATRJH-KPYQYLATSA-N. The full InChI is InChI=1S/C32H29N5O2.C2H6/c1-3-20-8-4-6-10-27(20)37-39-19-22-18-21-12-17-26-25-9-5-7-11-28(25)34-30(26)29(21)31(32(22)38)36-35-24-15-13-23(33-2)14-16-24;1-2/h4-18,33-34,37-38H,3,19H2,1-2H3;1-2H3/b36-35+;.
What are the key properties of ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol?
ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol has a molecular weight of 545.69 g/mol, XLogP of 9.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol is sourced from PubChem (CID 136618865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).