dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium

C28H28N5S2+ — CID 68631134

IUPACdimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
SMILESC[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21
InChIInChI=1S/C28H28N5S2/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32/h3-16H,17-20H2,1-2H3/q+1
InChIKeyPHOOVVQFVLYKAV-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.46
Rot. Bonds6

About dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium

dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium (PubChem CID 68631134) has the molecular formula C28H28N5S2+ and a molecular weight of 498.70 g/mol. Its IUPAC name is dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium.

Molecular Properties

Compound Namedimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
PubChem CID68631134
Molecular FormulaC28H28N5S2+
Molecular Weight498.70 g/mol
Exact Mass498.18
IUPAC Namedimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
SMILESC[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21
InChIInChI=1S/C28H28N5S2/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32/h3-16H,17-20H2,1-2H3/q+1
InChIKeyPHOOVVQFVLYKAV-UHFFFAOYSA-N
XLogP6.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631133
trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
CID 110173961
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine;hydron;chloride
CID 74763974
10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3813762
N,N,2,2-tetramethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine
CID 110178852
10-[(2-chloro-6-fluorophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3743905
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
CID 110174339
3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
CID 175196790

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The IUPAC name of dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium (CID 68631134) is dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium.
What is the SMILES notation for dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The canonical SMILES for dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium is C[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21.
What is the InChIKey of dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The InChIKey is PHOOVVQFVLYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N5S2/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32/h3-16H,17-20H2,1-2H3/q+1.
What are the key properties of dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium has a molecular weight of 498.70 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium is sourced from PubChem (CID 68631134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).