10-(2-octyldodecyl)phenoxazine-4-carbaldehyde

C33H49NO2 — CID 156697965

IUPAC10-(2-octyldodecyl)phenoxazine-4-carbaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2c(C=O)cccc21
InChIInChI=1S/C33H49NO2/c1-3-5-7-9-11-12-14-16-21-28(20-15-13-10-8-6-4-2)26-34-30-23-17-18-25-32(30)36-33-29(27-35)22-19-24-31(33)34/h17-19,22-25,27-28H,3-16,20-21,26H2,1-2H3
InChIKeyFQZXWISMAKSFFB-UHFFFAOYSA-N
MW491.76 g/mol
LogP10.64
Rot. Bonds19

About 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde

10-(2-octyldodecyl)phenoxazine-4-carbaldehyde (PubChem CID 156697965) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde.

Molecular Properties

Compound Name10-(2-octyldodecyl)phenoxazine-4-carbaldehyde
PubChem CID156697965
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name10-(2-octyldodecyl)phenoxazine-4-carbaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2c(C=O)cccc21
InChIInChI=1S/C33H49NO2/c1-3-5-7-9-11-12-14-16-21-28(20-15-13-10-8-6-4-2)26-34-30-23-17-18-25-32(30)36-33-29(27-35)22-19-24-31(33)34/h17-19,22-25,27-28H,3-16,20-21,26H2,1-2H3
InChIKeyFQZXWISMAKSFFB-UHFFFAOYSA-N
XLogP10.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde?
The IUPAC name of 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde (CID 156697965) is 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde.
What is the SMILES notation for 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde?
The canonical SMILES for 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde is CCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2c(C=O)cccc21.
What is the InChIKey of 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde?
The InChIKey is FQZXWISMAKSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO2/c1-3-5-7-9-11-12-14-16-21-28(20-15-13-10-8-6-4-2)26-34-30-23-17-18-25-32(30)36-33-29(27-35)22-19-24-31(33)34/h17-19,22-25,27-28H,3-16,20-21,26H2,1-2H3.
What are the key properties of 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde?
10-(2-octyldodecyl)phenoxazine-4-carbaldehyde has a molecular weight of 491.76 g/mol, XLogP of 10.64, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-octyldodecyl)phenoxazine-4-carbaldehyde is sourced from PubChem (CID 156697965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).