CID 160807164

C113H138BF4LiN9NaO22- — CID 160807164

IUPAC—
SMILESC.C.CC(=O)OOC(C)=O.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.O=C(O)C(F)(F)F.O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.O=C1CCOCC1.[B-]OC(C)=O.[F-].[Li+].[Na+].[OH-]
InChIInChI=1S/C35H41N3O4.C33H37N3O4.C30H33N3O3.C5H8O2.C4H6O4.C2H3BO2.C2HF3O2.2CH4.FH.Li.Na.H2O/c1-2-41-34(39)35-15-17-38(23-28(35)21-35)33-9-5-7-31(36-33)30-6-3-4-8-32(30)42-24-25-10-11-27-22-37(16-12-26(27)20-25)29-13-18-40-19-14-29;37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27;1-2-35-29(34)30-13-15-33(19-24(30)17-30)28-9-5-7-26(32-28)25-6-3-4-8-27(25)36-20-21-10-11-23-18-31-14-12-22(23)16-21;6-5-1-3-7-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-2(4,5)1(6)7;;;;;;/h3-11,20,28-29H,2,12-19,21-24H2,1H3;1-9,18,26-27H,10-17,19-22H2,(H,37,38);3-11,16,24,31H,2,12-15,17-20H2,1H3;1-4H2;1-2H3;1H3;(H,6,7);2*1H4;1H;;;1H2/q;;;;;-1;;;;;2*+1;/p-2/t28-,35+;26-,33+;24-,30+;;;;;;;;;;/m000........../s1
InChIKeyRAMZSWAISDROTG-AAFXGCSNSA-L
MW2091.12 g/mol
LogP8.33
Rot. Bonds22

About CID 160807164

CID 160807164 (PubChem CID 160807164) has the molecular formula C113H138BF4LiN9NaO22- and a molecular weight of 2091.12 g/mol.

Molecular Properties

Compound NameCID 160807164
PubChem CID160807164
Molecular FormulaC113H138BF4LiN9NaO22-
Molecular Weight2091.12 g/mol
Exact Mass2090.00
IUPAC Name—
SMILESC.C.CC(=O)OOC(C)=O.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.O=C(O)C(F)(F)F.O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.O=C1CCOCC1.[B-]OC(C)=O.[F-].[Li+].[Na+].[OH-]
InChIInChI=1S/C35H41N3O4.C33H37N3O4.C30H33N3O3.C5H8O2.C4H6O4.C2H3BO2.C2HF3O2.2CH4.FH.Li.Na.H2O/c1-2-41-34(39)35-15-17-38(23-28(35)21-35)33-9-5-7-31(36-33)30-6-3-4-8-32(30)42-24-25-10-11-27-22-37(16-12-26(27)20-25)29-13-18-40-19-14-29;37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27;1-2-35-29(34)30-13-15-33(19-24(30)17-30)28-9-5-7-26(32-28)25-6-3-4-8-27(25)36-20-21-10-11-23-18-31-14-12-22(23)16-21;6-5-1-3-7-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-2(4,5)1(6)7;;;;;;/h3-11,20,28-29H,2,12-19,21-24H2,1H3;1-9,18,26-27H,10-17,19-22H2,(H,37,38);3-11,16,24,31H,2,12-15,17-20H2,1H3;1-4H2;1-2H3;1H3;(H,6,7);2*1H4;1H;;;1H2/q;;;;;-1;;;;;2*+1;/p-2/t28-,35+;26-,33+;24-,30+;;;;;;;;;;/m000........../s1
InChIKeyRAMZSWAISDROTG-AAFXGCSNSA-L
XLogP8.33
TPSA375.45 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.12
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160807164?
The IUPAC name of CID 160807164 (CID 160807164) is not available.
What is the SMILES notation for CID 160807164?
The canonical SMILES for CID 160807164 is C.C.CC(=O)OOC(C)=O.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.O=C(O)C(F)(F)F.O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.O=C1CCOCC1.[B-]OC(C)=O.[F-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 160807164?
The InChIKey is RAMZSWAISDROTG-AAFXGCSNSA-L. The full InChI is InChI=1S/C35H41N3O4.C33H37N3O4.C30H33N3O3.C5H8O2.C4H6O4.C2H3BO2.C2HF3O2.2CH4.FH.Li.Na.H2O/c1-2-41-34(39)35-15-17-38(23-28(35)21-35)33-9-5-7-31(36-33)30-6-3-4-8-32(30)42-24-25-10-11-27-22-37(16-12-26(27)20-25)29-13-18-40-19-14-29;37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27;1-2-35-29(34)30-13-15-33(19-24(30)17-30)28-9-5-7-26(32-28)25-6-3-4-8-27(25)36-20-21-10-11-23-18-31-14-12-22(23)16-21;6-5-1-3-7-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-2(4,5)1(6)7;;;;;;/h3-11,20,28-29H,2,12-19,21-24H2,1H3;1-9,18,26-27H,10-17,19-22H2,(H,37,38);3-11,16,24,31H,2,12-15,17-20H2,1H3;1-4H2;1-2H3;1H3;(H,6,7);2*1H4;1H;;;1H2/q;;;;;-1;;;;;2*+1;/p-2/t28-,35+;26-,33+;24-,30+;;;;;;;;;;/m000........../s1.
What are the key properties of CID 160807164?
CID 160807164 has a molecular weight of 2091.12 g/mol, XLogP of 8.33, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160807164 is sourced from PubChem (CID 160807164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).