CID 158153340

C83H98Br3ClFN35NaO7S3- — CID 158153340

IUPAC—
SMILESC[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccnc2c(Br)cccc12.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C29H33BrN6O3S.C24H25BrN6OS.C20H28N5O3.C9H5BrClN.CH3F.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-3-1-2-6-8(11)4-5-12-9(6)7;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;
InChIKeyXVJZPTKUVJTLFF-ZQUSPPRSSA-M
MW2112.30 g/mol
LogP16.47
Rot. Bonds16

About CID 158153340

CID 158153340 (PubChem CID 158153340) has the molecular formula C83H98Br3ClFN35NaO7S3- and a molecular weight of 2112.30 g/mol.

Molecular Properties

Compound NameCID 158153340
PubChem CID158153340
Molecular FormulaC83H98Br3ClFN35NaO7S3-
Molecular Weight2112.30 g/mol
Exact Mass2107.47
IUPAC Name—
SMILESC[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccnc2c(Br)cccc12.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C29H33BrN6O3S.C24H25BrN6OS.C20H28N5O3.C9H5BrClN.CH3F.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-3-1-2-6-8(11)4-5-12-9(6)7;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;
InChIKeyXVJZPTKUVJTLFF-ZQUSPPRSSA-M
XLogP16.47
TPSA504.60 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002112.30
LogP ≤ 516.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 158153340 with MolForge

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

Launch Full Analysis

Related Compounds

CID 157458251
CID 157458251
CID 158120263
CID 158120263
CID 158531790
CID 158531790
CID 158709146
CID 158709146
CID 158980510
CID 158980510
CID 159609334
CID 159609334
CID 159881100
CID 159881100
CID 161964716
CID 161964716
CID 162066300
CID 162066300
CID 167557579
CID 167557579
CID 167590681
CID 167590681
CID 168404011
CID 168404011

Frequently Asked Questions

What is the IUPAC name of CID 158153340?
The IUPAC name of CID 158153340 (CID 158153340) is not available.
What is the SMILES notation for CID 158153340?
The canonical SMILES for CID 158153340 is C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccnc2c(Br)cccc12.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-].
What is the InChIKey of CID 158153340?
The InChIKey is XVJZPTKUVJTLFF-ZQUSPPRSSA-M. The full InChI is InChI=1S/C29H33BrN6O3S.C24H25BrN6OS.C20H28N5O3.C9H5BrClN.CH3F.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-3-1-2-6-8(11)4-5-12-9(6)7;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;.
What are the key properties of CID 158153340?
CID 158153340 has a molecular weight of 2112.30 g/mol, XLogP of 16.47, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158153340 is sourced from PubChem (CID 158153340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).