5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid

C30H36N4O8S4 — CID 145321171

IUPAC5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOS(=O)(=O)c1cc(NC(=O)CCCCC2CCSS2)c2c(O)c(/N=N/c3ccc(N4CCCCC4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C30H36N4O8S4/c1-42-46(40,41)24-17-20-18-26(45(37,38)39)29(33-32-21-9-11-22(12-10-21)34-14-5-2-6-15-34)30(36)28(20)25(19-24)31-27(35)8-4-3-7-23-13-16-43-44-23/h9-12,17-19,23,36H,2-8,13-16H2,1H3,(H,31,35)(H,37,38,39)/b33-32+
InChIKeyTUHCLSIXVGNFPO-ULIFNZDWSA-N
MW708.91 g/mol
LogP7.19
Rot. Bonds12

About 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid

5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 145321171) has the molecular formula C30H36N4O8S4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID145321171
Molecular FormulaC30H36N4O8S4
Molecular Weight708.91 g/mol
Exact Mass708.14
IUPAC Name5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOS(=O)(=O)c1cc(NC(=O)CCCCC2CCSS2)c2c(O)c(/N=N/c3ccc(N4CCCCC4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C30H36N4O8S4/c1-42-46(40,41)24-17-20-18-26(45(37,38)39)29(33-32-21-9-11-22(12-10-21)34-14-5-2-6-15-34)30(36)28(20)25(19-24)31-27(35)8-4-3-7-23-13-16-43-44-23/h9-12,17-19,23,36H,2-8,13-16H2,1H3,(H,31,35)(H,37,38,39)/b33-32+
InChIKeyTUHCLSIXVGNFPO-ULIFNZDWSA-N
XLogP7.19
TPSA175.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide
CID 24648058
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
CID 156592425
CID 156592425
N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 163240759
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136694630
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974829
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 97045630
5-(dithiolan-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24646698
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609

Frequently Asked Questions

What is the IUPAC name of 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 145321171) is 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid is COS(=O)(=O)c1cc(NC(=O)CCCCC2CCSS2)c2c(O)c(/N=N/c3ccc(N4CCCCC4)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is TUHCLSIXVGNFPO-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H36N4O8S4/c1-42-46(40,41)24-17-20-18-26(45(37,38)39)29(33-32-21-9-11-22(12-10-21)34-14-5-2-6-15-34)30(36)28(20)25(19-24)31-27(35)8-4-3-7-23-13-16-43-44-23/h9-12,17-19,23,36H,2-8,13-16H2,1H3,(H,31,35)(H,37,38,39)/b33-32+.
What are the key properties of 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid?
5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 708.91 g/mol, XLogP of 7.19, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 145321171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).