CID 102424040

C29H38NO2+2 — CID 102424040

IUPAC—
SMILESCCCCCCCCCCCCCC#CC#CC(=[O+])O[NH2+]Cc1cccc2ccccc12
InChIInChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-29(31)32-30-25-27-22-19-21-26-20-17-18-23-28(26)27/h17-23,30H,2-13,25H2,1H3/q+1/p+1
InChIKeyFMEUWRADAPJRHR-UHFFFAOYSA-O
MW432.63 g/mol
LogP6.07
Rot. Bonds14

About CID 102424040

CID 102424040 (PubChem CID 102424040) has the molecular formula C29H38NO2+2 and a molecular weight of 432.63 g/mol.

Molecular Properties

Compound NameCID 102424040
PubChem CID102424040
Molecular FormulaC29H38NO2+2
Molecular Weight432.63 g/mol
Exact Mass432.29
IUPAC Name—
SMILESCCCCCCCCCCCCCC#CC#CC(=[O+])O[NH2+]Cc1cccc2ccccc12
InChIInChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-29(31)32-30-25-27-22-19-21-26-20-17-18-23-28(26)27/h17-23,30H,2-13,25H2,1H3/q+1/p+1
InChIKeyFMEUWRADAPJRHR-UHFFFAOYSA-O
XLogP6.07
TPSA45.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 102424040?
The IUPAC name of CID 102424040 (CID 102424040) is not available.
What is the SMILES notation for CID 102424040?
The canonical SMILES for CID 102424040 is CCCCCCCCCCCCCC#CC#CC(=[O+])O[NH2+]Cc1cccc2ccccc12.
What is the InChIKey of CID 102424040?
The InChIKey is FMEUWRADAPJRHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-29(31)32-30-25-27-22-19-21-26-20-17-18-23-28(26)27/h17-23,30H,2-13,25H2,1H3/q+1/p+1.
What are the key properties of CID 102424040?
CID 102424040 has a molecular weight of 432.63 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102424040 is sourced from PubChem (CID 102424040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).