CID 170840239

C23H16BrN3Na2O9S2 — CID 170840239

IUPAC—
SMILESC=C(Br)C(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;
InChIKeyLLTLJTMFIUQWBG-UHFFFAOYSA-N
MW668.41 g/mol
LogP2.37
Rot. Bonds6

About CID 170840239

CID 170840239 (PubChem CID 170840239) has the molecular formula C23H16BrN3Na2O9S2 and a molecular weight of 668.41 g/mol.

Molecular Properties

Compound NameCID 170840239
PubChem CID170840239
Molecular FormulaC23H16BrN3Na2O9S2
Molecular Weight668.41 g/mol
Exact Mass666.93
IUPAC Name—
SMILESC=C(Br)C(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;
InChIKeyLLTLJTMFIUQWBG-UHFFFAOYSA-N
XLogP2.37
TPSA210.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.41
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
CID 25123503
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353092
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 59448154
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 118301970
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid
CID 135597721

Frequently Asked Questions

What is the IUPAC name of CID 170840239?
The IUPAC name of CID 170840239 (CID 170840239) is not available.
What is the SMILES notation for CID 170840239?
The canonical SMILES for CID 170840239 is C=C(Br)C(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na].[Na].
What is the InChIKey of CID 170840239?
The InChIKey is LLTLJTMFIUQWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;.
What are the key properties of CID 170840239?
CID 170840239 has a molecular weight of 668.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840239 is sourced from PubChem (CID 170840239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).