CID 58342253

C42H43B2N4O8+2 — CID 58342253

IUPAC—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1
InChIInChI=1S/C42H41B2N4O8/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3/p+2
InChIKeyAKHUFCRKAICNCN-UHFFFAOYSA-P
MW753.45 g/mol
LogP1.61
Rot. Bonds19

About CID 58342253

CID 58342253 (PubChem CID 58342253) has the molecular formula C42H43B2N4O8+2 and a molecular weight of 753.45 g/mol.

Molecular Properties

Compound NameCID 58342253
PubChem CID58342253
Molecular FormulaC42H43B2N4O8+2
Molecular Weight753.45 g/mol
Exact Mass753.33
IUPAC Name—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1
InChIInChI=1S/C42H41B2N4O8/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3/p+2
InChIKeyAKHUFCRKAICNCN-UHFFFAOYSA-P
XLogP1.61
TPSA170.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.45
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58342253?
The IUPAC name of CID 58342253 (CID 58342253) is not available.
What is the SMILES notation for CID 58342253?
The canonical SMILES for CID 58342253 is C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.
What is the InChIKey of CID 58342253?
The InChIKey is AKHUFCRKAICNCN-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H41B2N4O8/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3/p+2.
What are the key properties of CID 58342253?
CID 58342253 has a molecular weight of 753.45 g/mol, XLogP of 1.61, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58342253 is sourced from PubChem (CID 58342253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).