CID 157155468

C81H118BI3N8NaO4 — CID 157155468

IUPAC—
SMILESC.CCCI.CCCN1C[C@H](C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCOC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCC)C1.CCC[N+]1(C)C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.[B].[H-].[I-].[I-].[Na+]
InChIInChI=1S/C22H31N2O2.C19H27N2O.C18H24N2O.C18H24N2.C3H7I.CH4.B.2HI.Na.H/c1-4-9-24(3)14-16(22(25)26-10-5-2)11-18-17-7-6-8-19-21(17)15(13-23-19)12-20(18)24;1-3-7-21(2)11-13(12-22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-20-10-12(11-21)7-15-14-4-3-5-16-18(14)13(9-19-16)8-17(15)20;1-3-7-20-11-12(2)8-15-14-5-4-6-16-18(14)13(10-19-16)9-17(15)20;1-2-3-4;;;;;;/h6-8,13,16,18,20,23H,4-5,9-12,14H2,1-3H3;4-6,10,13,16,18,20,22H,3,7-9,11-12H2,1-2H3;3-5,9,12,15,17,19,21H,2,6-8,10-11H2,1H3;4-6,10,12,15,17,19H,3,7-9,11H2,1-2H3;2-3H2,1H3;1H4;;2*1H;;/q2*+1;;;;;;;;+1;-1/p-2/t16-,18-,20-,24?;13-,16-,18-,21?;2*12-,15-,17-;;;;;;;/m1111......./s1
InChIKeyLYYMXPVNDAFUHC-WWUNRTRESA-L
MW1682.40 g/mol
LogP7.09
Rot. Bonds14

About CID 157155468

CID 157155468 (PubChem CID 157155468) has the molecular formula C81H118BI3N8NaO4 and a molecular weight of 1682.40 g/mol.

Molecular Properties

Compound NameCID 157155468
PubChem CID157155468
Molecular FormulaC81H118BI3N8NaO4
Molecular Weight1682.40 g/mol
Exact Mass1681.64
IUPAC Name—
SMILESC.CCCI.CCCN1C[C@H](C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCOC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCC)C1.CCC[N+]1(C)C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.[B].[H-].[I-].[I-].[Na+]
InChIInChI=1S/C22H31N2O2.C19H27N2O.C18H24N2O.C18H24N2.C3H7I.CH4.B.2HI.Na.H/c1-4-9-24(3)14-16(22(25)26-10-5-2)11-18-17-7-6-8-19-21(17)15(13-23-19)12-20(18)24;1-3-7-21(2)11-13(12-22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-20-10-12(11-21)7-15-14-4-3-5-16-18(14)13(9-19-16)8-17(15)20;1-3-7-20-11-12(2)8-15-14-5-4-6-16-18(14)13(10-19-16)9-17(15)20;1-2-3-4;;;;;;/h6-8,13,16,18,20,23H,4-5,9-12,14H2,1-3H3;4-6,10,13,16,18,20,22H,3,7-9,11-12H2,1-2H3;3-5,9,12,15,17,19,21H,2,6-8,10-11H2,1H3;4-6,10,12,15,17,19H,3,7-9,11H2,1-2H3;2-3H2,1H3;1H4;;2*1H;;/q2*+1;;;;;;;;+1;-1/p-2/t16-,18-,20-,24?;13-,16-,18-,21?;2*12-,15-,17-;;;;;;;/m1111......./s1
InChIKeyLYYMXPVNDAFUHC-WWUNRTRESA-L
XLogP7.09
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.40
LogP ≤ 57.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157155468?
The IUPAC name of CID 157155468 (CID 157155468) is not available.
What is the SMILES notation for CID 157155468?
The canonical SMILES for CID 157155468 is C.CCCI.CCCN1C[C@H](C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCOC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCC)C1.CCC[N+]1(C)C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.[B].[H-].[I-].[I-].[Na+].
What is the InChIKey of CID 157155468?
The InChIKey is LYYMXPVNDAFUHC-WWUNRTRESA-L. The full InChI is InChI=1S/C22H31N2O2.C19H27N2O.C18H24N2O.C18H24N2.C3H7I.CH4.B.2HI.Na.H/c1-4-9-24(3)14-16(22(25)26-10-5-2)11-18-17-7-6-8-19-21(17)15(13-23-19)12-20(18)24;1-3-7-21(2)11-13(12-22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-20-10-12(11-21)7-15-14-4-3-5-16-18(14)13(9-19-16)8-17(15)20;1-3-7-20-11-12(2)8-15-14-5-4-6-16-18(14)13(10-19-16)9-17(15)20;1-2-3-4;;;;;;/h6-8,13,16,18,20,23H,4-5,9-12,14H2,1-3H3;4-6,10,13,16,18,20,22H,3,7-9,11-12H2,1-2H3;3-5,9,12,15,17,19,21H,2,6-8,10-11H2,1H3;4-6,10,12,15,17,19H,3,7-9,11H2,1-2H3;2-3H2,1H3;1H4;;2*1H;;/q2*+1;;;;;;;;+1;-1/p-2/t16-,18-,20-,24?;13-,16-,18-,21?;2*12-,15-,17-;;;;;;;/m1111......./s1.
What are the key properties of CID 157155468?
CID 157155468 has a molecular weight of 1682.40 g/mol, XLogP of 7.09, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157155468 is sourced from PubChem (CID 157155468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).