CID 157450581

C116H183BFN20Na2O16Ti — CID 157450581

IUPAC—
SMILESC.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccnn3C)ccn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C7H16N2.4C3H8O.C2H4O2.CH3F.CH4.B.2Na.H2O.Ti.H/c2*1-17(2)33-26(32)22-16-24-21(23-8-12-27-29(23)7)11-15-31(24)25(18(22)3)19(4)30-13-9-20(10-14-30)28(5)6;1-15-19(23(29)30)14-21-18(20-6-10-24-26(20)5)9-13-28(21)22(15)16(2)27-11-7-17(8-12-27)25(3)4;1-5-24-18(23)14-10-16-13(15-6-8-19-20(15)4)7-9-21(16)17(11(14)2)12(3)22;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;;/h8,11-12,15-17,19-20H,9-10,13-14H2,1-7H3;8,11-12,15-17,20H,4,9-10,13-14H2,1-3,5-7H3;6,9-10,13-14,16-17H,7-8,11-12H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;1D;;;;;;;
InChIKeyJNDUANRMRIHGDN-OOCFWTEGSA-M
MW2238.53 g/mol
LogP11.69
Rot. Bonds22

About CID 157450581

CID 157450581 (PubChem CID 157450581) has the molecular formula C116H183BFN20Na2O16Ti and a molecular weight of 2238.53 g/mol.

Molecular Properties

Compound NameCID 157450581
PubChem CID157450581
Molecular FormulaC116H183BFN20Na2O16Ti
Molecular Weight2238.53 g/mol
Exact Mass2237.35
IUPAC Name—
SMILESC.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccnn3C)ccn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C7H16N2.4C3H8O.C2H4O2.CH3F.CH4.B.2Na.H2O.Ti.H/c2*1-17(2)33-26(32)22-16-24-21(23-8-12-27-29(23)7)11-15-31(24)25(18(22)3)19(4)30-13-9-20(10-14-30)28(5)6;1-15-19(23(29)30)14-21-18(20-6-10-24-26(20)5)9-13-28(21)22(15)16(2)27-11-7-17(8-12-27)25(3)4;1-5-24-18(23)14-10-16-13(15-6-8-19-20(15)4)7-9-21(16)17(11(14)2)12(3)22;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;;/h8,11-12,15-17,19-20H,9-10,13-14H2,1-7H3;8,11-12,15-17,20H,4,9-10,13-14H2,1-3,5-7H3;6,9-10,13-14,16-17H,7-8,11-12H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;1D;;;;;;;
InChIKeyJNDUANRMRIHGDN-OOCFWTEGSA-M
XLogP11.69
TPSA405.12 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002238.53
LogP ≤ 511.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze CID 157450581 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157450581?
The IUPAC name of CID 157450581 (CID 157450581) is not available.
What is the SMILES notation for CID 157450581?
The canonical SMILES for CID 157450581 is C.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccnn3C)ccn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccnn3C)ccn2c1C(C)N1CCC(N(C)C)CC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 157450581?
The InChIKey is JNDUANRMRIHGDN-OOCFWTEGSA-M. The full InChI is InChI=1S/C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C7H16N2.4C3H8O.C2H4O2.CH3F.CH4.B.2Na.H2O.Ti.H/c2*1-17(2)33-26(32)22-16-24-21(23-8-12-27-29(23)7)11-15-31(24)25(18(22)3)19(4)30-13-9-20(10-14-30)28(5)6;1-15-19(23(29)30)14-21-18(20-6-10-24-26(20)5)9-13-28(21)22(15)16(2)27-11-7-17(8-12-27)25(3)4;1-5-24-18(23)14-10-16-13(15-6-8-19-20(15)4)7-9-21(16)17(11(14)2)12(3)22;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;;/h8,11-12,15-17,19-20H,9-10,13-14H2,1-7H3;8,11-12,15-17,20H,4,9-10,13-14H2,1-3,5-7H3;6,9-10,13-14,16-17H,7-8,11-12H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;1D;;;;;;;.
What are the key properties of CID 157450581?
CID 157450581 has a molecular weight of 2238.53 g/mol, XLogP of 11.69, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157450581 is sourced from PubChem (CID 157450581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).