2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide

C39H61IN3S+ — CID 159875352

IUPAC2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N4CCCCC4)cc3sc-2cc1=[N+]1CCCCC1.I
InChIInChI=1S/C39H60N3S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-33-30-36-39(32-37(33)42-28-21-17-22-29-42)43-38-31-34(24-25-35(38)40-36)41-26-19-16-20-27-41;/h24-25,30-32H,2-23,26-29H2,1H3;1H/q+1;
InChIKeyMVDSEJMKLLTEJK-UHFFFAOYSA-N
MW730.91 g/mol
LogP11.38
Rot. Bonds17

About 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide

2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide (PubChem CID 159875352) has the molecular formula C39H61IN3S+ and a molecular weight of 730.91 g/mol. Its IUPAC name is 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide.

Molecular Properties

Compound Name2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
PubChem CID159875352
Molecular FormulaC39H61IN3S+
Molecular Weight730.91 g/mol
Exact Mass730.36
IUPAC Name2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N4CCCCC4)cc3sc-2cc1=[N+]1CCCCC1.I
InChIInChI=1S/C39H60N3S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-33-30-36-39(32-37(33)42-28-21-17-22-29-42)43-38-31-34(24-25-35(38)40-36)41-26-19-16-20-27-41;/h24-25,30-32H,2-23,26-29H2,1H3;1H/q+1;
InChIKeyMVDSEJMKLLTEJK-UHFFFAOYSA-N
XLogP11.38
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-piperidin-1-yl-2-propylphenothiazin-3-one
CID 134318187
7-(azetidin-1-yl)-2-propylphenothiazin-3-one
CID 134318200
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
CID 177148864
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
1-(4-pentylphenyl)pyrrolidine
CID 168512151
3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
CID 24882199
2-butyl-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514211
8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine
CID 122501305
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
CID 171553806

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide?
The IUPAC name of 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide (CID 159875352) is 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide.
What is the SMILES notation for 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide?
The canonical SMILES for 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide is CCCCCCCCCCCCCCCCCc1cc2nc3ccc(N4CCCCC4)cc3sc-2cc1=[N+]1CCCCC1.I.
What is the InChIKey of 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide?
The InChIKey is MVDSEJMKLLTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N3S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-33-30-36-39(32-37(33)42-28-21-17-22-29-42)43-38-31-34(24-25-35(38)40-36)41-26-19-16-20-27-41;/h24-25,30-32H,2-23,26-29H2,1H3;1H/q+1;.
What are the key properties of 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide?
2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide has a molecular weight of 730.91 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide is sourced from PubChem (CID 159875352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).