CID 86222743

C20H15N6NaO11S2+ — CID 86222743

IUPAC—
SMILESCOc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)nn1-c1ccc([N+](=O)[O-])cc1.[Na]
InChIInChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/p+1
InChIKeyNZUKHYILFXKFSS-UHFFFAOYSA-O
MW602.50 g/mol
LogP1.15
Rot. Bonds8

About CID 86222743

CID 86222743 (PubChem CID 86222743) has the molecular formula C20H15N6NaO11S2+ and a molecular weight of 602.50 g/mol.

Molecular Properties

Compound NameCID 86222743
PubChem CID86222743
Molecular FormulaC20H15N6NaO11S2+
Molecular Weight602.50 g/mol
Exact Mass602.01
IUPAC Name—
SMILESCOc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)nn1-c1ccc([N+](=O)[O-])cc1.[Na]
InChIInChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/p+1
InChIKeyNZUKHYILFXKFSS-UHFFFAOYSA-O
XLogP1.15
TPSA238.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143501
2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 140902186
2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143550
4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
CID 172773789
4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
CID 160787114
2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143526
2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143534
4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol
CID 135474820
2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
CID 157407520
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
4-nitrobenzenesulfonic acid
CID 160847002

Frequently Asked Questions

What is the IUPAC name of CID 86222743?
The IUPAC name of CID 86222743 (CID 86222743) is not available.
What is the SMILES notation for CID 86222743?
The canonical SMILES for CID 86222743 is COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)nn1-c1ccc([N+](=O)[O-])cc1.[Na].
What is the InChIKey of CID 86222743?
The InChIKey is NZUKHYILFXKFSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/p+1.
What are the key properties of CID 86222743?
CID 86222743 has a molecular weight of 602.50 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86222743 is sourced from PubChem (CID 86222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).