5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

C43H59N5O10S3 — CID 165067035

IUPAC5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCCCCC(CC)COCCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOCC(CC)CCCC)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C43H59N5O10S3/c1-6-10-12-31(8-3)28-57-22-24-59(50,51)36-18-14-34(15-19-36)45-47-41-30(5)26-33-27-38(61(54,55)56)42(43(49)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(52,53)25-23-58-29-32(9-4)13-11-7-2/h14-21,26-27,31-32,49H,6-13,22-25,28-29,44H2,1-5H3,(H,54,55,56)/b47-45+,48-46+
InChIKeySDGMOIBIFXGCCJ-MLGMXDONSA-N
MW902.17 g/mol
LogP10.53
Rot. Bonds25

About 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 165067035) has the molecular formula C43H59N5O10S3 and a molecular weight of 902.17 g/mol. Its IUPAC name is 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
PubChem CID165067035
Molecular FormulaC43H59N5O10S3
Molecular Weight902.17 g/mol
Exact Mass901.34
IUPAC Name5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCCCCC(CC)COCCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOCC(CC)CCCC)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C43H59N5O10S3/c1-6-10-12-31(8-3)28-57-22-24-59(50,51)36-18-14-34(15-19-36)45-47-41-30(5)26-33-27-38(61(54,55)56)42(43(49)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(52,53)25-23-58-29-32(9-4)13-11-7-2/h14-21,26-27,31-32,49H,6-13,22-25,28-29,44H2,1-5H3,(H,54,55,56)/b47-45+,48-46+
InChIKeySDGMOIBIFXGCCJ-MLGMXDONSA-N
XLogP10.53
TPSA236.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.17
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 165013681
4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158586530
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
ACID BLACK 41 (C.I. 20480)
CID 137228286
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165053786

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 165067035) is 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is CCCCC(CC)COCCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOCC(CC)CCCC)cc4)c(O)c3c2N)cc1.
What is the InChIKey of 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The InChIKey is SDGMOIBIFXGCCJ-MLGMXDONSA-N. The full InChI is InChI=1S/C43H59N5O10S3/c1-6-10-12-31(8-3)28-57-22-24-59(50,51)36-18-14-34(15-19-36)45-47-41-30(5)26-33-27-38(61(54,55)56)42(43(49)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(52,53)25-23-58-29-32(9-4)13-11-7-2/h14-21,26-27,31-32,49H,6-13,22-25,28-29,44H2,1-5H3,(H,54,55,56)/b47-45+,48-46+.
What are the key properties of 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 902.17 g/mol, XLogP of 10.53, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,6-bis[[4-[2-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 165067035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).