N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate

C37H45N3O6S5 — CID 146075316

IUPACN,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(=C\c1sc2c3ccccc3ccc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2c(ccc3sccc23)N1CCCS(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C31H30N2O6S5.C6H15N/c1-2-21(20-29-33(15-6-18-44(37,38)39)26-11-12-27-24(13-16-40-27)31(26)42-29)19-28-32(14-5-17-43(34,35)36)25-10-9-22-7-3-4-8-23(22)30(25)41-28;1-4-7(5-2)6-3/h3-4,7-13,16,19-20H,2,5-6,14-15,17-18H2,1H3,(H-,34,35,36,37,38,39);4-6H2,1-3H3
InChIKeyUFGBGBUEIDWAPE-UHFFFAOYSA-N
MW788.12 g/mol
LogP8.37
Rot. Bonds14

About N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate

N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 146075316) has the molecular formula C37H45N3O6S5 and a molecular weight of 788.12 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound NameN,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID146075316
Molecular FormulaC37H45N3O6S5
Molecular Weight788.12 g/mol
Exact Mass787.19
IUPAC NameN,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(=C\c1sc2c3ccccc3ccc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2c(ccc3sccc23)N1CCCS(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C31H30N2O6S5.C6H15N/c1-2-21(20-29-33(15-6-18-44(37,38)39)26-11-12-27-24(13-16-40-27)31(26)42-29)19-28-32(14-5-17-43(34,35)36)25-10-9-22-7-3-4-8-23(22)30(25)41-28;1-4-7(5-2)6-3/h3-4,7-13,16,19-20H,2,5-6,14-15,17-18H2,1H3,(H-,34,35,36,37,38,39);4-6H2,1-3H3
InChIKeyUFGBGBUEIDWAPE-UHFFFAOYSA-N
XLogP8.37
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.12
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 171669799
N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 44784661
3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 25251073
2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate
CID 3118064
3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 3409593
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177444595
3-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135777628
3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate
CID 4651495
3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 15404339
3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3096461
3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 4291064

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 146075316) is N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=C\c1sc2c3ccccc3ccc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2c(ccc3sccc23)N1CCCS(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is UFGBGBUEIDWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S5.C6H15N/c1-2-21(20-29-33(15-6-18-44(37,38)39)26-11-12-27-24(13-16-40-27)31(26)42-29)19-28-32(14-5-17-43(34,35)36)25-10-9-22-7-3-4-8-23(22)30(25)41-28;1-4-7(5-2)6-3/h3-4,7-13,16,19-20H,2,5-6,14-15,17-18H2,1H3,(H-,34,35,36,37,38,39);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?
N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 788.12 g/mol, XLogP of 8.37, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[3-(3-sulfopropyl)thieno[2,3-g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 146075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).