CID 157456492

C97H112ClN22NaO16 — CID 157456492

IUPAC—
SMILESCCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(N)=O)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.Cl.N/N=N/N=N/N.[H-].[Na+]
InChIInChI=1S/C26H30N4O4.C25H28N4O4.C24H26N4O4.C22H22N4O4.ClH.H4N6.Na.H/c1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-25-17-11-15(30-4-2)9-10-16(17)19(21(23)28)20(25)13-5-7-14(8-6-13)26-18(27)12-24-22(26)29;;1-3-5-6-4-2;;/h9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-11H,3-4,12H2,1-2H3,(H2,23,28)(H,24,29);1H;(H2,1,4,5)(H2,2,3,6);;/q;;;;;;+1;-1
InChIKeyOYHWHILBEDBRPF-UHFFFAOYSA-N
MW1900.54 g/mol
LogP12.30
Rot. Bonds27

About CID 157456492

CID 157456492 (PubChem CID 157456492) has the molecular formula C97H112ClN22NaO16 and a molecular weight of 1900.54 g/mol.

Molecular Properties

Compound NameCID 157456492
PubChem CID157456492
Molecular FormulaC97H112ClN22NaO16
Molecular Weight1900.54 g/mol
Exact Mass1898.82
IUPAC Name—
SMILESCCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(N)=O)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.Cl.N/N=N/N=N/N.[H-].[Na+]
InChIInChI=1S/C26H30N4O4.C25H28N4O4.C24H26N4O4.C22H22N4O4.ClH.H4N6.Na.H/c1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-25-17-11-15(30-4-2)9-10-16(17)19(21(23)28)20(25)13-5-7-14(8-6-13)26-18(27)12-24-22(26)29;;1-3-5-6-4-2;;/h9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-11H,3-4,12H2,1-2H3,(H2,23,28)(H,24,29);1H;(H2,1,4,5)(H2,2,3,6);;/q;;;;;;+1;-1
InChIKeyOYHWHILBEDBRPF-UHFFFAOYSA-N
XLogP12.30
TPSA463.70 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001900.54
LogP ≤ 512.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 157456492?
The IUPAC name of CID 157456492 (CID 157456492) is not available.
What is the SMILES notation for CID 157456492?
The canonical SMILES for CID 157456492 is CCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(N)=O)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.Cl.N/N=N/N=N/N.[H-].[Na+].
What is the InChIKey of CID 157456492?
The InChIKey is OYHWHILBEDBRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C25H28N4O4.C24H26N4O4.C22H22N4O4.ClH.H4N6.Na.H/c1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-25-17-11-15(30-4-2)9-10-16(17)19(21(23)28)20(25)13-5-7-14(8-6-13)26-18(27)12-24-22(26)29;;1-3-5-6-4-2;;/h9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-11H,3-4,12H2,1-2H3,(H2,23,28)(H,24,29);1H;(H2,1,4,5)(H2,2,3,6);;/q;;;;;;+1;-1.
What are the key properties of CID 157456492?
CID 157456492 has a molecular weight of 1900.54 g/mol, XLogP of 12.30, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157456492 is sourced from PubChem (CID 157456492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).