[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride

C22H28ClN3O3S — CID 43834221

IUPAC[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-]
InChIInChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H
InChIKeyVHNXQKLWIQHSOY-UHFFFAOYSA-N
MW450.00 g/mol
LogP0.70
Rot. Bonds7

About [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride

[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride (PubChem CID 43834221) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride.

Molecular Properties

Compound Name[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
PubChem CID43834221
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-]
InChIInChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H
InChIKeyVHNXQKLWIQHSOY-UHFFFAOYSA-N
XLogP0.70
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The IUPAC name of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride (CID 43834221) is [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride.
What is the SMILES notation for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The canonical SMILES for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-].
What is the InChIKey of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The InChIKey is VHNXQKLWIQHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H.
What are the key properties of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride has a molecular weight of 450.00 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride is sourced from PubChem (CID 43834221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).