2,7-bis(2-iodoethyl)-10-methylphenothiazine

C17H17I2NS — CID 11027735

IUPAC2,7-bis(2-iodoethyl)-10-methylphenothiazine
SMILESCN1c2ccc(CCI)cc2Sc2ccc(CCI)cc21
InChIInChI=1S/C17H17I2NS/c1-20-14-4-2-13(7-9-19)11-17(14)21-16-5-3-12(6-8-18)10-15(16)20/h2-5,10-11H,6-9H2,1H3
InChIKeyDGGNESHDGZFURU-UHFFFAOYSA-N
MW521.21 g/mol
LogP5.87
Rot. Bonds4

About 2,7-bis(2-iodoethyl)-10-methylphenothiazine

2,7-bis(2-iodoethyl)-10-methylphenothiazine (PubChem CID 11027735) has the molecular formula C17H17I2NS and a molecular weight of 521.21 g/mol. Its IUPAC name is 2,7-bis(2-iodoethyl)-10-methylphenothiazine.

Molecular Properties

Compound Name2,7-bis(2-iodoethyl)-10-methylphenothiazine
PubChem CID11027735
Molecular FormulaC17H17I2NS
Molecular Weight521.21 g/mol
Exact Mass520.92
IUPAC Name2,7-bis(2-iodoethyl)-10-methylphenothiazine
SMILESCN1c2ccc(CCI)cc2Sc2ccc(CCI)cc21
InChIInChI=1S/C17H17I2NS/c1-20-14-4-2-13(7-9-19)11-17(14)21-16-5-3-12(6-8-18)10-15(16)20/h2-5,10-11H,6-9H2,1H3
InChIKeyDGGNESHDGZFURU-UHFFFAOYSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-iodoethyl)-10-methylphenothiazine?
The IUPAC name of 2,7-bis(2-iodoethyl)-10-methylphenothiazine (CID 11027735) is 2,7-bis(2-iodoethyl)-10-methylphenothiazine.
What is the SMILES notation for 2,7-bis(2-iodoethyl)-10-methylphenothiazine?
The canonical SMILES for 2,7-bis(2-iodoethyl)-10-methylphenothiazine is CN1c2ccc(CCI)cc2Sc2ccc(CCI)cc21.
What is the InChIKey of 2,7-bis(2-iodoethyl)-10-methylphenothiazine?
The InChIKey is DGGNESHDGZFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17I2NS/c1-20-14-4-2-13(7-9-19)11-17(14)21-16-5-3-12(6-8-18)10-15(16)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2,7-bis(2-iodoethyl)-10-methylphenothiazine?
2,7-bis(2-iodoethyl)-10-methylphenothiazine has a molecular weight of 521.21 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-iodoethyl)-10-methylphenothiazine is sourced from PubChem (CID 11027735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).