CID 161182174

C72H146BBrN10O17U — CID 161182174

IUPAC—
SMILESCCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1CCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]
InChIInChI=1S/C22H43N3O5.C15H28N2O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-13(2)14-5-4-6-17(15(14)18)8-7-16-9-11-19-12-10-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h17-19H,8-16H2,1-7H3,(H,23,27);13-14H,3-12H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t17-,18?,19-;13-,14-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;
InChIKeyUNKGYPOUHCTTFA-DNLUVLTISA-N
MW1754.77 g/mol
LogP6.84
Rot. Bonds36

About CID 161182174

CID 161182174 (PubChem CID 161182174) has the molecular formula C72H146BBrN10O17U and a molecular weight of 1754.77 g/mol.

Molecular Properties

Compound NameCID 161182174
PubChem CID161182174
Molecular FormulaC72H146BBrN10O17U
Molecular Weight1754.77 g/mol
Exact Mass1753.07
IUPAC Name—
SMILESCCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1CCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]
InChIInChI=1S/C22H43N3O5.C15H28N2O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-13(2)14-5-4-6-17(15(14)18)8-7-16-9-11-19-12-10-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h17-19H,8-16H2,1-7H3,(H,23,27);13-14H,3-12H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t17-,18?,19-;13-,14-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;
InChIKeyUNKGYPOUHCTTFA-DNLUVLTISA-N
XLogP6.84
TPSA288.66 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.77
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 161182174 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 161182174?
The IUPAC name of CID 161182174 (CID 161182174) is not available.
What is the SMILES notation for CID 161182174?
The canonical SMILES for CID 161182174 is CCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1CCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U].
What is the InChIKey of CID 161182174?
The InChIKey is UNKGYPOUHCTTFA-DNLUVLTISA-N. The full InChI is InChI=1S/C22H43N3O5.C15H28N2O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-13(2)14-5-4-6-17(15(14)18)8-7-16-9-11-19-12-10-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h17-19H,8-16H2,1-7H3,(H,23,27);13-14H,3-12H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t17-,18?,19-;13-,14-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;.
What are the key properties of CID 161182174?
CID 161182174 has a molecular weight of 1754.77 g/mol, XLogP of 6.84, 36 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161182174 is sourced from PubChem (CID 161182174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).