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

C43H61N7O8S3 — CID 165013681

IUPAC5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCCCCN(CCCC)CCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCN(CCCC)CCCC)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C43H61N7O8S3/c1-6-10-22-49(23-11-7-2)26-28-59(52,53)36-18-14-34(15-19-36)45-47-41-32(5)30-33-31-38(61(56,57)58)42(43(51)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(54,55)29-27-50(24-12-8-3)25-13-9-4/h14-21,30-31,51H,6-13,22-29,44H2,1-5H3,(H,56,57,58)/b47-45+,48-46+
InChIKeyKBSSVFPVTCOWIO-MLGMXDONSA-N
MW900.20 g/mol
LogP9.87
Rot. Bonds25

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

5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 165013681) has the molecular formula C43H61N7O8S3 and a molecular weight of 900.20 g/mol. Its IUPAC name is 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
PubChem CID165013681
Molecular FormulaC43H61N7O8S3
Molecular Weight900.20 g/mol
Exact Mass899.37
IUPAC Name5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCCCCN(CCCC)CCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCN(CCCC)CCCC)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C43H61N7O8S3/c1-6-10-22-49(23-11-7-2)26-28-59(52,53)36-18-14-34(15-19-36)45-47-41-32(5)30-33-31-38(61(56,57)58)42(43(51)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(54,55)29-27-50(24-12-8-3)25-13-9-4/h14-21,30-31,51H,6-13,22-29,44H2,1-5H3,(H,56,57,58)/b47-45+,48-46+
InChIKeyKBSSVFPVTCOWIO-MLGMXDONSA-N
XLogP9.87
TPSA224.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.20
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-(2-ethylhexoxy)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 165067035
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
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-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165053786
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
CID 137221161
CID 137221161

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 165013681) is 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is CCCCN(CCCC)CCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCN(CCCC)CCCC)cc4)c(O)c3c2N)cc1.
What is the InChIKey of 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The InChIKey is KBSSVFPVTCOWIO-MLGMXDONSA-N. The full InChI is InChI=1S/C43H61N7O8S3/c1-6-10-22-49(23-11-7-2)26-28-59(52,53)36-18-14-34(15-19-36)45-47-41-32(5)30-33-31-38(61(56,57)58)42(43(51)39(33)40(41)44)48-46-35-16-20-37(21-17-35)60(54,55)29-27-50(24-12-8-3)25-13-9-4/h14-21,30-31,51H,6-13,22-29,44H2,1-5H3,(H,56,57,58)/b47-45+,48-46+.
What are the key properties of 5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 900.20 g/mol, XLogP of 9.87, 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-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 165013681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).