CID 11353698

C31H40NO2 — CID 11353698

IUPAC—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCCCCCN(C)C)cc1
InChIInChI=1S/C31H40NO2/c1-4-30(25-13-9-10-14-25)31(26-15-19-28(33)20-16-26)27-17-21-29(22-18-27)34-24-12-8-6-5-7-11-23-32(2)3/h9-10,13-22,33H,4-8,11-12,23-24H2,1-3H3/b31-30+
InChIKeyVJGRNADWJFCLRY-NVQSTNCTSA-N
MW458.67 g/mol
LogP7.29
Rot. Bonds14

About CID 11353698

CID 11353698 (PubChem CID 11353698) has the molecular formula C31H40NO2 and a molecular weight of 458.67 g/mol.

Molecular Properties

Compound NameCID 11353698
PubChem CID11353698
Molecular FormulaC31H40NO2
Molecular Weight458.67 g/mol
Exact Mass458.31
IUPAC Name—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCCCCCN(C)C)cc1
InChIInChI=1S/C31H40NO2/c1-4-30(25-13-9-10-14-25)31(26-15-19-28(33)20-16-26)27-17-21-29(22-18-27)34-24-12-8-6-5-7-11-23-32(2)3/h9-10,13-22,33H,4-8,11-12,23-24H2,1-3H3/b31-30+
InChIKeyVJGRNADWJFCLRY-NVQSTNCTSA-N
XLogP7.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11353698?
The IUPAC name of CID 11353698 (CID 11353698) is not available.
What is the SMILES notation for CID 11353698?
The canonical SMILES for CID 11353698 is CC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCCCCCN(C)C)cc1.
What is the InChIKey of CID 11353698?
The InChIKey is VJGRNADWJFCLRY-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H40NO2/c1-4-30(25-13-9-10-14-25)31(26-15-19-28(33)20-16-26)27-17-21-29(22-18-27)34-24-12-8-6-5-7-11-23-32(2)3/h9-10,13-22,33H,4-8,11-12,23-24H2,1-3H3/b31-30+.
What are the key properties of CID 11353698?
CID 11353698 has a molecular weight of 458.67 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11353698 is sourced from PubChem (CID 11353698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).