CID 137218434

C18H15N4Na4O14PS2 — CID 137218434

IUPAC—
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/b21-20+;;;;
InChIKeyJLEOBODROWRBCD-MKMLRUMESA-N
MW698.40 g/mol
LogP0.96
Rot. Bonds9

About CID 137218434

CID 137218434 (PubChem CID 137218434) has the molecular formula C18H15N4Na4O14PS2 and a molecular weight of 698.40 g/mol.

Molecular Properties

Compound NameCID 137218434
PubChem CID137218434
Molecular FormulaC18H15N4Na4O14PS2
Molecular Weight698.40 g/mol
Exact Mass697.94
IUPAC Name—
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/b21-20+;;;;
InChIKeyJLEOBODROWRBCD-MKMLRUMESA-N
XLogP0.96
TPSA293.55 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.40
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137218434?
The IUPAC name of CID 137218434 (CID 137218434) is not available.
What is the SMILES notation for CID 137218434?
The canonical SMILES for CID 137218434 is Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 137218434?
The InChIKey is JLEOBODROWRBCD-MKMLRUMESA-N. The full InChI is InChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/b21-20+;;;;.
What are the key properties of CID 137218434?
CID 137218434 has a molecular weight of 698.40 g/mol, XLogP of 0.96, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137218434 is sourced from PubChem (CID 137218434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).