CID 174982205

C56H79N8Na4O16S4Zn+3 — CID 174982205

IUPAC—
SMILESO=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Na+].[Na+].[Na+].[Na+].[Zn]
InChIInChI=1S/C32H55N8.4C6H6O4S.4Na.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*7-5-1-3-6(4-2-5)11(8,9)10;;;;;/h9,17-40H,1-8,10-16H2;4*1-4,7H,(H,8,9,10);;;;;/q-1;;;;;4*+1;
InChIKeyGEZJCMQJYQSJTM-UHFFFAOYSA-N
MW1405.91 g/mol
LogP-7.01
Rot. Bonds4

About CID 174982205

CID 174982205 (PubChem CID 174982205) has the molecular formula C56H79N8Na4O16S4Zn+3 and a molecular weight of 1405.91 g/mol.

Molecular Properties

Compound NameCID 174982205
PubChem CID174982205
Molecular FormulaC56H79N8Na4O16S4Zn+3
Molecular Weight1405.91 g/mol
Exact Mass1403.34
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Na+].[Na+].[Na+].[Na+].[Zn]
InChIInChI=1S/C32H55N8.4C6H6O4S.4Na.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*7-5-1-3-6(4-2-5)11(8,9)10;;;;;/h9,17-40H,1-8,10-16H2;4*1-4,7H,(H,8,9,10);;;;;/q-1;;;;;4*+1;
InChIKeyGEZJCMQJYQSJTM-UHFFFAOYSA-N
XLogP-7.01
TPSA394.64 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.91
LogP ≤ 5-7.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174982205?
The IUPAC name of CID 174982205 (CID 174982205) is not available.
What is the SMILES notation for CID 174982205?
The canonical SMILES for CID 174982205 is O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Na+].[Na+].[Na+].[Na+].[Zn].
What is the InChIKey of CID 174982205?
The InChIKey is GEZJCMQJYQSJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.4C6H6O4S.4Na.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*7-5-1-3-6(4-2-5)11(8,9)10;;;;;/h9,17-40H,1-8,10-16H2;4*1-4,7H,(H,8,9,10);;;;;/q-1;;;;;4*+1;.
What are the key properties of CID 174982205?
CID 174982205 has a molecular weight of 1405.91 g/mol, XLogP of -7.01, 4 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174982205 is sourced from PubChem (CID 174982205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).