5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C32H42N4O9S2 — CID 136898111

IUPAC5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c(O)c12
InChIInChI=1S/C32H42N4O9S2/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45)/b33-19-,36-35+
InChIKeyBHKUQMJVDPBQKT-MGKXEIFNSA-N
MW690.84 g/mol
LogP8.10
Rot. Bonds19

About 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136898111) has the molecular formula C32H42N4O9S2 and a molecular weight of 690.84 g/mol. Its IUPAC name is 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136898111
Molecular FormulaC32H42N4O9S2
Molecular Weight690.84 g/mol
Exact Mass690.24
IUPAC Name5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c(O)c12
InChIInChI=1S/C32H42N4O9S2/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45)/b33-19-,36-35+
InChIKeyBHKUQMJVDPBQKT-MGKXEIFNSA-N
XLogP8.10
TPSA215.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 58.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate
CID 101267860
5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 145321171
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974829
5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135755774
disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate
CID 58371337
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
CID 137221871
CID 137221871
CID 156592425
CID 156592425
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778

Frequently Asked Questions

What is the IUPAC name of 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136898111) is 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is CCCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c(O)c12.
What is the InChIKey of 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is BHKUQMJVDPBQKT-MGKXEIFNSA-N. The full InChI is InChI=1S/C32H42N4O9S2/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45)/b33-19-,36-35+.
What are the key properties of 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 690.84 g/mol, XLogP of 8.10, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136898111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).