10-hexylphenothiazine-3-carbaldehyde

C19H21NOS — CID 23627140

IUPAC10-hexylphenothiazine-3-carbaldehyde
SMILESCCCCCCN1c2ccccc2Sc2cc(C=O)ccc21
InChIInChI=1S/C19H21NOS/c1-2-3-4-7-12-20-16-8-5-6-9-18(16)22-19-13-15(14-21)10-11-17(19)20/h5-6,8-11,13-14H,2-4,7,12H2,1H3
InChIKeyKRPIJNSHTPIYCB-UHFFFAOYSA-N
MW311.45 g/mol
LogP5.68
Rot. Bonds6

About 10-hexylphenothiazine-3-carbaldehyde

10-hexylphenothiazine-3-carbaldehyde (PubChem CID 23627140) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 10-hexylphenothiazine-3-carbaldehyde.

Molecular Properties

Compound Name10-hexylphenothiazine-3-carbaldehyde
PubChem CID23627140
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name10-hexylphenothiazine-3-carbaldehyde
SMILESCCCCCCN1c2ccccc2Sc2cc(C=O)ccc21
InChIInChI=1S/C19H21NOS/c1-2-3-4-7-12-20-16-8-5-6-9-18(16)22-19-13-15(14-21)10-11-17(19)20/h5-6,8-11,13-14H,2-4,7,12H2,1H3
InChIKeyKRPIJNSHTPIYCB-UHFFFAOYSA-N
XLogP5.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.68
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-hexylphenothiazine-3-carbaldehyde?
The IUPAC name of 10-hexylphenothiazine-3-carbaldehyde (CID 23627140) is 10-hexylphenothiazine-3-carbaldehyde.
What is the SMILES notation for 10-hexylphenothiazine-3-carbaldehyde?
The canonical SMILES for 10-hexylphenothiazine-3-carbaldehyde is CCCCCCN1c2ccccc2Sc2cc(C=O)ccc21.
What is the InChIKey of 10-hexylphenothiazine-3-carbaldehyde?
The InChIKey is KRPIJNSHTPIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-2-3-4-7-12-20-16-8-5-6-9-18(16)22-19-13-15(14-21)10-11-17(19)20/h5-6,8-11,13-14H,2-4,7,12H2,1H3.
What are the key properties of 10-hexylphenothiazine-3-carbaldehyde?
10-hexylphenothiazine-3-carbaldehyde has a molecular weight of 311.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexylphenothiazine-3-carbaldehyde is sourced from PubChem (CID 23627140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).