3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide

C18H22ClIN2S — CID 9682

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C18H22ClN2S.HI/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeySHVVOGYMOKHKHG-UHFFFAOYSA-M
MW460.81 g/mol
LogP2.04
Rot. Bonds4

About 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide

3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide (PubChem CID 9682) has the molecular formula C18H22ClIN2S and a molecular weight of 460.81 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide
PubChem CID9682
Molecular FormulaC18H22ClIN2S
Molecular Weight460.81 g/mol
Exact Mass460.02
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C18H22ClN2S.HI/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeySHVVOGYMOKHKHG-UHFFFAOYSA-M
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide (CID 9682) is 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide is C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-].
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide?
The InChIKey is SHVVOGYMOKHKHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22ClN2S.HI/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide?
3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide has a molecular weight of 460.81 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium iodide is sourced from PubChem (CID 9682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).