N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine

C28H45F3N5S+ — CID 153369914

IUPACN,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine
SMILESCCN(C)C.CN(C)CC[NH+]1CCN(CCCN2C3=CCCC=C3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H33F3N4S.C4H11N/c1-28(2)12-13-30-16-14-29(15-17-30)10-5-11-31-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)31)24(25,26)27;1-4-5(2)3/h6-9,18H,3-5,10-17H2,1-2H3;4H2,1-3H3/p+1
InChIKeyOWMDUCNNZCUKQL-UHFFFAOYSA-O
MW540.76 g/mol
LogP3.90
Rot. Bonds8

About N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine

N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine (PubChem CID 153369914) has the molecular formula C28H45F3N5S+ and a molecular weight of 540.76 g/mol. Its IUPAC name is N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine
PubChem CID153369914
Molecular FormulaC28H45F3N5S+
Molecular Weight540.76 g/mol
Exact Mass540.33
IUPAC NameN,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine
SMILESCCN(C)C.CN(C)CC[NH+]1CCN(CCCN2C3=CCCC=C3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H33F3N4S.C4H11N/c1-28(2)12-13-30-16-14-29(15-17-30)10-5-11-31-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)31)24(25,26)27;1-4-5(2)3/h6-9,18H,3-5,10-17H2,1-2H3;4H2,1-3H3/p+1
InChIKeyOWMDUCNNZCUKQL-UHFFFAOYSA-O
XLogP3.90
TPSA17.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine?
The IUPAC name of N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine (CID 153369914) is N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine?
The canonical SMILES for N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine is CCN(C)C.CN(C)CC[NH+]1CCN(CCCN2C3=CCCC=C3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine?
The InChIKey is OWMDUCNNZCUKQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33F3N4S.C4H11N/c1-28(2)12-13-30-16-14-29(15-17-30)10-5-11-31-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)31)24(25,26)27;1-4-5(2)3/h6-9,18H,3-5,10-17H2,1-2H3;4H2,1-3H3/p+1.
What are the key properties of N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine?
N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine has a molecular weight of 540.76 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;N,N-dimethyl-2-[4-[3-[8-(trifluoromethyl)-2,3-dihydrophenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 153369914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).