CID 164980234

C55H61BBrCl3I6N12O7S4- — CID 164980234

IUPAC—
SMILESI.II.I[I-]I.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.[B]=NS
InChIInChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.BHNS.I3.I2.HI.3H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-2-3;1-3-2;1-2;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;3H;;;1H;3*1H2/q;;;;-1;;;;;/t16-;13-;14-;;;;;;;/m000......./s1
InChIKeyUKZJQLXFHGGZEM-ZITBSZRFSA-N
MW2088.94 g/mol
LogP13.59
Rot. Bonds12

About CID 164980234

CID 164980234 (PubChem CID 164980234) has the molecular formula C55H61BBrCl3I6N12O7S4- and a molecular weight of 2088.94 g/mol.

Molecular Properties

Compound NameCID 164980234
PubChem CID164980234
Molecular FormulaC55H61BBrCl3I6N12O7S4-
Molecular Weight2088.94 g/mol
Exact Mass2085.63
IUPAC Name—
SMILESI.II.I[I-]I.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.[B]=NS
InChIInChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.BHNS.I3.I2.HI.3H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-2-3;1-3-2;1-2;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;3H;;;1H;3*1H2/q;;;;-1;;;;;/t16-;13-;14-;;;;;;;/m000......./s1
InChIKeyUKZJQLXFHGGZEM-ZITBSZRFSA-N
XLogP13.59
TPSA204.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.94
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164980234?
The IUPAC name of CID 164980234 (CID 164980234) is not available.
What is the SMILES notation for CID 164980234?
The canonical SMILES for CID 164980234 is I.II.I[I-]I.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.[B]=NS.
What is the InChIKey of CID 164980234?
The InChIKey is UKZJQLXFHGGZEM-ZITBSZRFSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.BHNS.I3.I2.HI.3H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-2-3;1-3-2;1-2;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;3H;;;1H;3*1H2/q;;;;-1;;;;;/t16-;13-;14-;;;;;;;/m000......./s1.
What are the key properties of CID 164980234?
CID 164980234 has a molecular weight of 2088.94 g/mol, XLogP of 13.59, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164980234 is sourced from PubChem (CID 164980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).