CID 160596519

C58H68KN13O12 — CID 160596519

IUPAC—
SMILESCCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCNC2.CO.N[O-].O=C(O)Cc1c[nH]c2ccccc12.[K+]
InChIInChI=1S/2C19H20N4O3.C10H9NO2.C9H13N3O2.CH4O.K.H2NO/c2*1-2-26-19(25)17-10-14-12-22(7-8-23(14)21-17)18(24)9-13-11-20-16-6-4-3-5-15(13)16;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2-14-9(13)8-5-7-6-10-3-4-12(7)11-8;1-2;;1-2/h2*3-6,10-11,20H,2,7-9,12H2,1H3;1-4,6,11H,5H2,(H,12,13);5,10H,2-4,6H2,1H3;2H,1H3;;1H2/q;;;;;+1;-1
InChIKeyRDSBMJCZZNTLKU-UHFFFAOYSA-N
MW1178.36 g/mol
LogP2.27
Rot. Bonds12

About CID 160596519

CID 160596519 (PubChem CID 160596519) has the molecular formula C58H68KN13O12 and a molecular weight of 1178.36 g/mol.

Molecular Properties

Compound NameCID 160596519
PubChem CID160596519
Molecular FormulaC58H68KN13O12
Molecular Weight1178.36 g/mol
Exact Mass1177.47
IUPAC Name—
SMILESCCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCNC2.CO.N[O-].O=C(O)Cc1c[nH]c2ccccc12.[K+]
InChIInChI=1S/2C19H20N4O3.C10H9NO2.C9H13N3O2.CH4O.K.H2NO/c2*1-2-26-19(25)17-10-14-12-22(7-8-23(14)21-17)18(24)9-13-11-20-16-6-4-3-5-15(13)16;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2-14-9(13)8-5-7-6-10-3-4-12(7)11-8;1-2;;1-2/h2*3-6,10-11,20H,2,7-9,12H2,1H3;1-4,6,11H,5H2,(H,12,13);5,10H,2-4,6H2,1H3;2H,1H3;;1H2/q;;;;;+1;-1
InChIKeyRDSBMJCZZNTLKU-UHFFFAOYSA-N
XLogP2.27
TPSA338.99 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.36
LogP ≤ 52.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 160596519?
The IUPAC name of CID 160596519 (CID 160596519) is not available.
What is the SMILES notation for CID 160596519?
The canonical SMILES for CID 160596519 is CCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.CCOC(=O)c1cc2n(n1)CCNC2.CO.N[O-].O=C(O)Cc1c[nH]c2ccccc12.[K+].
What is the InChIKey of CID 160596519?
The InChIKey is RDSBMJCZZNTLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N4O3.C10H9NO2.C9H13N3O2.CH4O.K.H2NO/c2*1-2-26-19(25)17-10-14-12-22(7-8-23(14)21-17)18(24)9-13-11-20-16-6-4-3-5-15(13)16;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2-14-9(13)8-5-7-6-10-3-4-12(7)11-8;1-2;;1-2/h2*3-6,10-11,20H,2,7-9,12H2,1H3;1-4,6,11H,5H2,(H,12,13);5,10H,2-4,6H2,1H3;2H,1H3;;1H2/q;;;;;+1;-1.
What are the key properties of CID 160596519?
CID 160596519 has a molecular weight of 1178.36 g/mol, XLogP of 2.27, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160596519 is sourced from PubChem (CID 160596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).