CID 170844723

C35H28N6Na3O12S3 — CID 170844723

IUPAC—
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(C=Cc2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(C)=O.[Na].[Na].[Na]
InChIInChI=1S/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/b12-11?,38-37+;;;
InChIKeyJFPHCPDXUBTFAL-TUBQYYQISA-N
MW889.81 g/mol
LogP4.03
Rot. Bonds12

About CID 170844723

CID 170844723 (PubChem CID 170844723) has the molecular formula C35H28N6Na3O12S3 and a molecular weight of 889.81 g/mol.

Molecular Properties

Compound NameCID 170844723
PubChem CID170844723
Molecular FormulaC35H28N6Na3O12S3
Molecular Weight889.81 g/mol
Exact Mass889.06
IUPAC Name—
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(C=Cc2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(C)=O.[Na].[Na].[Na]
InChIInChI=1S/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/b12-11?,38-37+;;;
InChIKeyJFPHCPDXUBTFAL-TUBQYYQISA-N
XLogP4.03
TPSA273.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.81
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 102208406
5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
CID 58880546
2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 170850168
octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
CID 170844917
2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 158516632
3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid
CID 6455026
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 98517911
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
CID 58120852
methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
CID 88979573
sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54605357
2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 58589970

Frequently Asked Questions

What is the IUPAC name of CID 170844723?
The IUPAC name of CID 170844723 (CID 170844723) is not available.
What is the SMILES notation for CID 170844723?
The canonical SMILES for CID 170844723 is COc1ccccc1NC(=O)C(/N=N/c1ccc(C=Cc2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(C)=O.[Na].[Na].[Na].
What is the InChIKey of CID 170844723?
The InChIKey is JFPHCPDXUBTFAL-TUBQYYQISA-N. The full InChI is InChI=1S/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/b12-11?,38-37+;;;.
What are the key properties of CID 170844723?
CID 170844723 has a molecular weight of 889.81 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844723 is sourced from PubChem (CID 170844723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).