8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

C21H17N5O12S3 — CID 88910027

IUPAC8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
SMILESCC(=O)C(/N=N/c1cc(S(=O)(=O)O)cc2cc(SOOO)cc(S(=O)(=O)O)c12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H17N5O12S3/c1-9(27)19(20(28)22-11-2-3-14-15(6-11)24-21(29)23-14)26-25-16-8-13(40(31,32)33)5-10-4-12(39-38-37-30)7-17(18(10)16)41(34,35)36/h2-8,19,30H,1H3,(H,22,28)(H2,23,24,29)(H,31,32,33)(H,34,35,36)/b26-25+
InChIKeyLDACAPHADNYBHF-OCEACIFDSA-N
MW627.59 g/mol
LogP2.61
Rot. Bonds10

About 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (PubChem CID 88910027) has the molecular formula C21H17N5O12S3 and a molecular weight of 627.59 g/mol. Its IUPAC name is 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
PubChem CID88910027
Molecular FormulaC21H17N5O12S3
Molecular Weight627.59 g/mol
Exact Mass627.00
IUPAC Name8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
SMILESCC(=O)C(/N=N/c1cc(S(=O)(=O)O)cc2cc(SOOO)cc(S(=O)(=O)O)c12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H17N5O12S3/c1-9(27)19(20(28)22-11-2-3-14-15(6-11)24-21(29)23-14)26-25-16-8-13(40(31,32)33)5-10-4-12(39-38-37-30)7-17(18(10)16)41(34,35)36/h2-8,19,30H,1H3,(H,22,28)(H2,23,24,29)(H,31,32,33)(H,34,35,36)/b26-25+
InChIKeyLDACAPHADNYBHF-OCEACIFDSA-N
XLogP2.61
TPSA266.97 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The IUPAC name of 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (CID 88910027) is 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.
What is the SMILES notation for 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The canonical SMILES for 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is CC(=O)C(/N=N/c1cc(S(=O)(=O)O)cc2cc(SOOO)cc(S(=O)(=O)O)c12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The InChIKey is LDACAPHADNYBHF-OCEACIFDSA-N. The full InChI is InChI=1S/C21H17N5O12S3/c1-9(27)19(20(28)22-11-2-3-14-15(6-11)24-21(29)23-14)26-25-16-8-13(40(31,32)33)5-10-4-12(39-38-37-30)7-17(18(10)16)41(34,35)36/h2-8,19,30H,1H3,(H,22,28)(H2,23,24,29)(H,31,32,33)(H,34,35,36)/b26-25+.
What are the key properties of 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid has a molecular weight of 627.59 g/mol, XLogP of 2.61, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 88910027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).