CID 160618758

C49H44Na4O12S4 — CID 160618758

IUPAC—
SMILESCC(C)c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(C(C)C)c5cc(S(=O)(=O)[O-])ccc45)c4ccccc34)c3ccccc23)c2cc(SOO[O-])ccc12.[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS
InChIInChI=1S/C49H44O6S2.4Na.2H2O3S/c1-30(2)40-21-18-37(48-28-38(56-55-54-50)19-23-47(40)48)27-35-16-15-33(43-10-7-8-12-45(35)43)25-32-13-14-34(44-11-6-5-9-42(32)44)26-36-17-22-41(31(3)4)49-29-39(57(51,52)53)20-24-46(36)49;;;;;2*1-2-3-4/h5-24,28-31,50H,25-27H2,1-4H3,(H,51,52,53);;;;;2*1,4H/q;4*+1;;/p-4
InChIKeyRGKXGYDODGLLJI-UHFFFAOYSA-J
MW1045.11 g/mol
LogP-2.42
Rot. Bonds14

About CID 160618758

CID 160618758 (PubChem CID 160618758) has the molecular formula C49H44Na4O12S4 and a molecular weight of 1045.11 g/mol.

Molecular Properties

Compound NameCID 160618758
PubChem CID160618758
Molecular FormulaC49H44Na4O12S4
Molecular Weight1045.11 g/mol
Exact Mass1044.13
IUPAC Name—
SMILESCC(C)c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(C(C)C)c5cc(S(=O)(=O)[O-])ccc45)c4ccccc34)c3ccccc23)c2cc(SOO[O-])ccc12.[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS
InChIInChI=1S/C49H44O6S2.4Na.2H2O3S/c1-30(2)40-21-18-37(48-28-38(56-55-54-50)19-23-47(40)48)27-35-16-15-33(43-10-7-8-12-45(35)43)25-32-13-14-34(44-11-6-5-9-42(32)44)26-36-17-22-41(31(3)4)49-29-39(57(51,52)53)20-24-46(36)49;;;;;2*1-2-3-4/h5-24,28-31,50H,25-27H2,1-4H3,(H,51,52,53);;;;;2*1,4H/q;4*+1;;/p-4
InChIKeyRGKXGYDODGLLJI-UHFFFAOYSA-J
XLogP-2.42
TPSA181.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.11
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160618758?
The IUPAC name of CID 160618758 (CID 160618758) is not available.
What is the SMILES notation for CID 160618758?
The canonical SMILES for CID 160618758 is CC(C)c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(C(C)C)c5cc(S(=O)(=O)[O-])ccc45)c4ccccc34)c3ccccc23)c2cc(SOO[O-])ccc12.[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS.
What is the InChIKey of CID 160618758?
The InChIKey is RGKXGYDODGLLJI-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H44O6S2.4Na.2H2O3S/c1-30(2)40-21-18-37(48-28-38(56-55-54-50)19-23-47(40)48)27-35-16-15-33(43-10-7-8-12-45(35)43)25-32-13-14-34(44-11-6-5-9-42(32)44)26-36-17-22-41(31(3)4)49-29-39(57(51,52)53)20-24-46(36)49;;;;;2*1-2-3-4/h5-24,28-31,50H,25-27H2,1-4H3,(H,51,52,53);;;;;2*1,4H/q;4*+1;;/p-4.
What are the key properties of CID 160618758?
CID 160618758 has a molecular weight of 1045.11 g/mol, XLogP of -2.42, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160618758 is sourced from PubChem (CID 160618758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).