CID 158194093

C57H72BN15O7- — CID 158194093

IUPAC—
SMILESC=[N-].Nc1cccnc1CCO.O=Cc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.OCCc1ncccc1NCc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.[B]
InChIInChI=1S/C28H35N7O3.C21H25N5O3.C7H10N2O.CH2N.B/c36-15-8-23-22(4-1-9-29-23)32-19-21-6-7-24-26(18-21)35(20-25-27(37)5-2-10-30-25)28(33-24)31-11-3-12-34-13-16-38-17-14-34;27-15-16-4-5-17-19(13-16)26(14-18-20(28)3-1-6-22-18)21(24-17)23-7-2-8-25-9-11-29-12-10-25;8-6-2-1-4-9-7(6)3-5-10;1-2;/h1-2,4-7,9-10,18,32,36-37H,3,8,11-17,19-20H2,(H,31,33);1,3-6,13,15,28H,2,7-12,14H2,(H,23,24);1-2,4,10H,3,5,8H2;1H2;/q;;;-1;
InChIKeyGIRDLXHLMCHPFG-UHFFFAOYSA-N
MW1090.11 g/mol
LogP5.07
Rot. Bonds22

About CID 158194093

CID 158194093 (PubChem CID 158194093) has the molecular formula C57H72BN15O7- and a molecular weight of 1090.11 g/mol.

Molecular Properties

Compound NameCID 158194093
PubChem CID158194093
Molecular FormulaC57H72BN15O7-
Molecular Weight1090.11 g/mol
Exact Mass1089.58
IUPAC Name—
SMILESC=[N-].Nc1cccnc1CCO.O=Cc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.OCCc1ncccc1NCc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.[B]
InChIInChI=1S/C28H35N7O3.C21H25N5O3.C7H10N2O.CH2N.B/c36-15-8-23-22(4-1-9-29-23)32-19-21-6-7-24-26(18-21)35(20-25-27(37)5-2-10-30-25)28(33-24)31-11-3-12-34-13-16-38-17-14-34;27-15-16-4-5-17-19(13-16)26(14-18-20(28)3-1-6-22-18)21(24-17)23-7-2-8-25-9-11-29-12-10-25;8-6-2-1-4-9-7(6)3-5-10;1-2;/h1-2,4-7,9-10,18,32,36-37H,3,8,11-17,19-20H2,(H,31,33);1,3-6,13,15,28H,2,7-12,14H2,(H,23,24);1-2,4,10H,3,5,8H2;1H2;/q;;;-1;
InChIKeyGIRDLXHLMCHPFG-UHFFFAOYSA-N
XLogP5.07
TPSA294.54 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.11
LogP ≤ 55.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158194093?
The IUPAC name of CID 158194093 (CID 158194093) is not available.
What is the SMILES notation for CID 158194093?
The canonical SMILES for CID 158194093 is C=[N-].Nc1cccnc1CCO.O=Cc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.OCCc1ncccc1NCc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.[B].
What is the InChIKey of CID 158194093?
The InChIKey is GIRDLXHLMCHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3.C21H25N5O3.C7H10N2O.CH2N.B/c36-15-8-23-22(4-1-9-29-23)32-19-21-6-7-24-26(18-21)35(20-25-27(37)5-2-10-30-25)28(33-24)31-11-3-12-34-13-16-38-17-14-34;27-15-16-4-5-17-19(13-16)26(14-18-20(28)3-1-6-22-18)21(24-17)23-7-2-8-25-9-11-29-12-10-25;8-6-2-1-4-9-7(6)3-5-10;1-2;/h1-2,4-7,9-10,18,32,36-37H,3,8,11-17,19-20H2,(H,31,33);1,3-6,13,15,28H,2,7-12,14H2,(H,23,24);1-2,4,10H,3,5,8H2;1H2;/q;;;-1;.
What are the key properties of CID 158194093?
CID 158194093 has a molecular weight of 1090.11 g/mol, XLogP of 5.07, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158194093 is sourced from PubChem (CID 158194093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).