10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide

C33H51BrN2S2 — CID 155234132

IUPAC10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-]
InChIInChI=1S/C33H51N2S2.BrH/c1-4-5-6-7-8-9-10-11-12-16-25-35(2)26-17-15-18-28(35)23-24-34-30-19-13-14-20-32(30)37-33-22-21-29(36-3)27-31(33)34;/h13-14,19-22,27-28H,4-12,15-18,23-26H2,1-3H3;1H/q+1;/p-1
InChIKeyBMGRIZBZUARXMD-UHFFFAOYSA-M
MW619.82 g/mol
LogP7.33
Rot. Bonds15

About 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide

10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide (PubChem CID 155234132) has the molecular formula C33H51BrN2S2 and a molecular weight of 619.82 g/mol. Its IUPAC name is 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide.

Molecular Properties

Compound Name10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
PubChem CID155234132
Molecular FormulaC33H51BrN2S2
Molecular Weight619.82 g/mol
Exact Mass618.27
IUPAC Name10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-]
InChIInChI=1S/C33H51N2S2.BrH/c1-4-5-6-7-8-9-10-11-12-16-25-35(2)26-17-15-18-28(35)23-24-34-30-19-13-14-20-32(30)37-33-22-21-29(36-3)27-31(33)34;/h13-14,19-22,27-28H,4-12,15-18,23-26H2,1-3H3;1H/q+1;/p-1
InChIKeyBMGRIZBZUARXMD-UHFFFAOYSA-M
XLogP7.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The IUPAC name of 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide (CID 155234132) is 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide.
What is the SMILES notation for 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The canonical SMILES for 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide is CCCCCCCCCCCC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-].
What is the InChIKey of 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The InChIKey is BMGRIZBZUARXMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H51N2S2.BrH/c1-4-5-6-7-8-9-10-11-12-16-25-35(2)26-17-15-18-28(35)23-24-34-30-19-13-14-20-32(30)37-33-22-21-29(36-3)27-31(33)34;/h13-14,19-22,27-28H,4-12,15-18,23-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide has a molecular weight of 619.82 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide is sourced from PubChem (CID 155234132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).