CID 161074440

C20H40BN3NaO4 — CID 161074440

IUPAC—
SMILESC/C=N/CCCO.CCNCCCO.NCCCO.O=Cc1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C7H6O.C5H13NO.C5H11NO.C3H9NO.B.Na.H/c8-6-7-4-2-1-3-5-7;2*1-2-6-4-3-5-7;4-2-1-3-5;;;/h1-6H;6-7H,2-5H2,1H3;2,7H,3-5H2,1H3;5H,1-4H2;;;/q;;;;;+1;-1/b;;6-2+;;;;
InChIKeyUYMGEVMLAPYKGK-DICGBPQWSA-N
MW420.36 g/mol
LogP-2.00
Rot. Bonds10

About CID 161074440

CID 161074440 (PubChem CID 161074440) has the molecular formula C20H40BN3NaO4 and a molecular weight of 420.36 g/mol.

Molecular Properties

Compound NameCID 161074440
PubChem CID161074440
Molecular FormulaC20H40BN3NaO4
Molecular Weight420.36 g/mol
Exact Mass420.30
IUPAC Name—
SMILESC/C=N/CCCO.CCNCCCO.NCCCO.O=Cc1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C7H6O.C5H13NO.C5H11NO.C3H9NO.B.Na.H/c8-6-7-4-2-1-3-5-7;2*1-2-6-4-3-5-7;4-2-1-3-5;;;/h1-6H;6-7H,2-5H2,1H3;2,7H,3-5H2,1H3;5H,1-4H2;;;/q;;;;;+1;-1/b;;6-2+;;;;
InChIKeyUYMGEVMLAPYKGK-DICGBPQWSA-N
XLogP-2.00
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 161074440?
The IUPAC name of CID 161074440 (CID 161074440) is not available.
What is the SMILES notation for CID 161074440?
The canonical SMILES for CID 161074440 is C/C=N/CCCO.CCNCCCO.NCCCO.O=Cc1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 161074440?
The InChIKey is UYMGEVMLAPYKGK-DICGBPQWSA-N. The full InChI is InChI=1S/C7H6O.C5H13NO.C5H11NO.C3H9NO.B.Na.H/c8-6-7-4-2-1-3-5-7;2*1-2-6-4-3-5-7;4-2-1-3-5;;;/h1-6H;6-7H,2-5H2,1H3;2,7H,3-5H2,1H3;5H,1-4H2;;;/q;;;;;+1;-1/b;;6-2+;;;;.
What are the key properties of CID 161074440?
CID 161074440 has a molecular weight of 420.36 g/mol, XLogP of -2.00, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161074440 is sourced from PubChem (CID 161074440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).