CID 157458251

C81H96BrF3N38NaO8S3- — CID 157458251

IUPAC—
SMILESBrc1ccnc2cnccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C28H33N7O3S.C23H25N7OS.C20H28N5O3.C8H5BrN2.C2HF3O.H3N17.Na.H2S/c1-18-23(33-26(36)38-27(2,3)4)28(17-37-18)7-12-34(13-8-28)25-32-16-22(24-31-11-14-35(24)25)39-21-6-10-30-20-15-29-9-5-19(20)21;1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18;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;9-7-2-4-11-8-5-10-3-1-6(7)8;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-6,9-11,14-16,18,23H,7-8,12-13,17H2,1-4H3,(H,33,36);2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,23+;15-,20+;14-,16+;;;;;/m000...../s1
InChIKeyMWVRNQBPDFTVEL-CIJNYXEXSA-M
MW1986.01 g/mol
LogP12.64
Rot. Bonds16

About CID 157458251

CID 157458251 (PubChem CID 157458251) has the molecular formula C81H96BrF3N38NaO8S3- and a molecular weight of 1986.01 g/mol.

Molecular Properties

Compound NameCID 157458251
PubChem CID157458251
Molecular FormulaC81H96BrF3N38NaO8S3-
Molecular Weight1986.01 g/mol
Exact Mass1983.65
IUPAC Name—
SMILESBrc1ccnc2cnccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C28H33N7O3S.C23H25N7OS.C20H28N5O3.C8H5BrN2.C2HF3O.H3N17.Na.H2S/c1-18-23(33-26(36)38-27(2,3)4)28(17-37-18)7-12-34(13-8-28)25-32-16-22(24-31-11-14-35(24)25)39-21-6-10-30-20-15-29-9-5-19(20)21;1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18;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;9-7-2-4-11-8-5-10-3-1-6(7)8;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-6,9-11,14-16,18,23H,7-8,12-13,17H2,1-4H3,(H,33,36);2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,23+;15-,20+;14-,16+;;;;;/m000...../s1
InChIKeyMWVRNQBPDFTVEL-CIJNYXEXSA-M
XLogP12.64
TPSA560.34 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.01
LogP ≤ 512.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157458251?
The IUPAC name of CID 157458251 (CID 157458251) is not available.
What is the SMILES notation for CID 157458251?
The canonical SMILES for CID 157458251 is Brc1ccnc2cnccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[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 157458251?
The InChIKey is MWVRNQBPDFTVEL-CIJNYXEXSA-M. The full InChI is InChI=1S/C28H33N7O3S.C23H25N7OS.C20H28N5O3.C8H5BrN2.C2HF3O.H3N17.Na.H2S/c1-18-23(33-26(36)38-27(2,3)4)28(17-37-18)7-12-34(13-8-28)25-32-16-22(24-31-11-14-35(24)25)39-21-6-10-30-20-15-29-9-5-19(20)21;1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18;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;9-7-2-4-11-8-5-10-3-1-6(7)8;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-6,9-11,14-16,18,23H,7-8,12-13,17H2,1-4H3,(H,33,36);2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,23+;15-,20+;14-,16+;;;;;/m000...../s1.
What are the key properties of CID 157458251?
CID 157458251 has a molecular weight of 1986.01 g/mol, XLogP of 12.64, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157458251 is sourced from PubChem (CID 157458251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).