2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine

C24H35N3O3PS+ — CID 76645057

IUPAC2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine
SMILESCCOP(=O)(CCCN1C(=Cc2cc[n+](CCN(C)C)cc2)Sc2ccccc21)OCC
InChIInChI=1S/C24H35N3O3PS/c1-5-29-31(28,30-6-2)19-9-14-27-22-10-7-8-11-23(22)32-24(27)20-21-12-15-26(16-13-21)18-17-25(3)4/h7-8,10-13,15-16,20H,5-6,9,14,17-19H2,1-4H3/q+1
InChIKeyDKYGAVRKUFIZGF-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.10
Rot. Bonds12

About 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine

2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine (PubChem CID 76645057) has the molecular formula C24H35N3O3PS+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine
PubChem CID76645057
Molecular FormulaC24H35N3O3PS+
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine
SMILESCCOP(=O)(CCCN1C(=Cc2cc[n+](CCN(C)C)cc2)Sc2ccccc21)OCC
InChIInChI=1S/C24H35N3O3PS/c1-5-29-31(28,30-6-2)19-9-14-27-22-10-7-8-11-23(22)32-24(27)20-21-12-15-26(16-13-21)18-17-25(3)4/h7-8,10-13,15-16,20H,5-6,9,14,17-19H2,1-4H3/q+1
InChIKeyDKYGAVRKUFIZGF-UHFFFAOYSA-N
XLogP5.10
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
CID 157457778
3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 71230453
3-[2,3-bis(ethenyl)-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-1-amine
CID 142894617
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine
CID 57224843
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
CID 176596581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine (CID 76645057) is 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine is CCOP(=O)(CCCN1C(=Cc2cc[n+](CCN(C)C)cc2)Sc2ccccc21)OCC.
What is the InChIKey of 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine?
The InChIKey is DKYGAVRKUFIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3PS/c1-5-29-31(28,30-6-2)19-9-14-27-22-10-7-8-11-23(22)32-24(27)20-21-12-15-26(16-13-21)18-17-25(3)4/h7-8,10-13,15-16,20H,5-6,9,14,17-19H2,1-4H3/q+1.
What are the key properties of 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine?
2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine has a molecular weight of 476.60 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 76645057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).