CID 102424010

C31H33NO2+ — CID 102424010

IUPAC—
SMILESCCCCCCCCCC#CC#Cc1ccc(C(=[O+])ONCc2cccc3ccccc23)cc1
InChIInChI=1S/C31H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-26-21-23-28(24-22-26)31(33)34-32-25-29-19-15-18-27-17-13-14-20-30(27)29/h13-15,17-24,32H,2-9,25H2,1H3/q+1
InChIKeyHJULPUJOQURQPY-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.20
Rot. Bonds11

About CID 102424010

CID 102424010 (PubChem CID 102424010) has the molecular formula C31H33NO2+ and a molecular weight of 451.61 g/mol.

Molecular Properties

Compound NameCID 102424010
PubChem CID102424010
Molecular FormulaC31H33NO2+
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name—
SMILESCCCCCCCCCC#CC#Cc1ccc(C(=[O+])ONCc2cccc3ccccc23)cc1
InChIInChI=1S/C31H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-26-21-23-28(24-22-26)31(33)34-32-25-29-19-15-18-27-17-13-14-20-30(27)29/h13-15,17-24,32H,2-9,25H2,1H3/q+1
InChIKeyHJULPUJOQURQPY-UHFFFAOYSA-N
XLogP7.20
TPSA41.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 101355702
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3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 102424010?
The IUPAC name of CID 102424010 (CID 102424010) is not available.
What is the SMILES notation for CID 102424010?
The canonical SMILES for CID 102424010 is CCCCCCCCCC#CC#Cc1ccc(C(=[O+])ONCc2cccc3ccccc23)cc1.
What is the InChIKey of CID 102424010?
The InChIKey is HJULPUJOQURQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-26-21-23-28(24-22-26)31(33)34-32-25-29-19-15-18-27-17-13-14-20-30(27)29/h13-15,17-24,32H,2-9,25H2,1H3/q+1.
What are the key properties of CID 102424010?
CID 102424010 has a molecular weight of 451.61 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102424010 is sourced from PubChem (CID 102424010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).