2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C36H40N10O13S2 — CID 102353097

IUPAC2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCN(CCCCCC(=O)NCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C36H40N10O13S2/c1-43(21-7-2-4-8-35(47)37-19-5-3-6-20-38-36-32(45(50)51)23-29(44(48)49)24-33(36)46(52)53)28-14-9-25(10-15-28)40-42-31-18-13-27(22-34(31)61(57,58)59)41-39-26-11-16-30(17-12-26)60(54,55)56/h9-18,22-24,38H,2-8,19-21H2,1H3,(H,37,47)(H,54,55,56)(H,57,58,59)/b41-39+,42-40+
InChIKeyTYCQJCWLISIUSL-LMXNTIJMSA-N
MW884.91 g/mol
LogP8.13
Rot. Bonds23

About 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 102353097) has the molecular formula C36H40N10O13S2 and a molecular weight of 884.91 g/mol. Its IUPAC name is 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID102353097
Molecular FormulaC36H40N10O13S2
Molecular Weight884.91 g/mol
Exact Mass884.22
IUPAC Name2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCN(CCCCCC(=O)NCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C36H40N10O13S2/c1-43(21-7-2-4-8-35(47)37-19-5-3-6-20-38-36-32(45(50)51)23-29(44(48)49)24-33(36)46(52)53)28-14-9-25(10-15-28)40-42-31-18-13-27(22-34(31)61(57,58)59)41-39-26-11-16-30(17-12-26)60(54,55)56/h9-18,22-24,38H,2-8,19-21H2,1H3,(H,37,47)(H,54,55,56)(H,57,58,59)/b41-39+,42-40+
InChIKeyTYCQJCWLISIUSL-LMXNTIJMSA-N
XLogP8.13
TPSA331.97 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.91
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
CID 101419095
disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 172549265
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 121389252
2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine
CID 159270400
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE
CID 126959950
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 102353097) is 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is CN(CCCCCC(=O)NCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is TYCQJCWLISIUSL-LMXNTIJMSA-N. The full InChI is InChI=1S/C36H40N10O13S2/c1-43(21-7-2-4-8-35(47)37-19-5-3-6-20-38-36-32(45(50)51)23-29(44(48)49)24-33(36)46(52)53)28-14-9-25(10-15-28)40-42-31-18-13-27(22-34(31)61(57,58)59)41-39-26-11-16-30(17-12-26)60(54,55)56/h9-18,22-24,38H,2-8,19-21H2,1H3,(H,37,47)(H,54,55,56)(H,57,58,59)/b41-39+,42-40+.
What are the key properties of 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 884.91 g/mol, XLogP of 8.13, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 102353097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).