1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide

C19H25I3N2S — CID 67466100

IUPAC1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide
SMILESCc1cccc2c1Nc1ccc(CCN3CCCC3)cc1S2.I.I.I
InChIInChI=1S/C19H22N2S.3HI/c1-14-5-4-6-17-19(14)20-16-8-7-15(13-18(16)22-17)9-12-21-10-2-3-11-21;;;/h4-8,13,20H,2-3,9-12H2,1H3;3*1H
InChIKeyVXTQMVQSHPJBBU-UHFFFAOYSA-N
MW694.20 g/mol
LogP6.70
Rot. Bonds3

About 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide

1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide (PubChem CID 67466100) has the molecular formula C19H25I3N2S and a molecular weight of 694.20 g/mol. Its IUPAC name is 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide.

Molecular Properties

Compound Name1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide
PubChem CID67466100
Molecular FormulaC19H25I3N2S
Molecular Weight694.20 g/mol
Exact Mass693.89
IUPAC Name1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide
SMILESCc1cccc2c1Nc1ccc(CCN3CCCC3)cc1S2.I.I.I
InChIInChI=1S/C19H22N2S.3HI/c1-14-5-4-6-17-19(14)20-16-8-7-15(13-18(16)22-17)9-12-21-10-2-3-11-21;;;/h4-8,13,20H,2-3,9-12H2,1H3;3*1H
InChIKeyVXTQMVQSHPJBBU-UHFFFAOYSA-N
XLogP6.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.20
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide?
The IUPAC name of 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide (CID 67466100) is 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide.
What is the SMILES notation for 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide?
The canonical SMILES for 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide is Cc1cccc2c1Nc1ccc(CCN3CCCC3)cc1S2.I.I.I.
What is the InChIKey of 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide?
The InChIKey is VXTQMVQSHPJBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S.3HI/c1-14-5-4-6-17-19(14)20-16-8-7-15(13-18(16)22-17)9-12-21-10-2-3-11-21;;;/h4-8,13,20H,2-3,9-12H2,1H3;3*1H.
What are the key properties of 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide?
1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide has a molecular weight of 694.20 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(2-pyrrolidin-1-ylethyl)-10H-phenothiazine;trihydroiodide is sourced from PubChem (CID 67466100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).