N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C36H49N3O6S4 — CID 136630408

IUPACN,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCC1(C)CC(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])C1.CCN(CC)CC
InChIInChI=1S/C30H34N2O6S4.C6H15N/c1-30(2)20-22(18-28-31(13-7-15-41(33,34)35)24-9-3-5-11-26(24)39-28)17-23(21-30)19-29-32(14-8-16-42(36,37)38)25-10-4-6-12-27(25)40-29;1-4-7(5-2)6-3/h3-6,9-12,17-19H,7-8,13-16,20-21H2,1-2H3,(H-,33,34,35,36,37,38);4-6H2,1-3H3
InChIKeyMIZQCSHRKPVLCG-UHFFFAOYSA-N
MW748.07 g/mol
LogP7.33
Rot. Bonds13

About N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 136630408) has the molecular formula C36H49N3O6S4 and a molecular weight of 748.07 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound NameN,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID136630408
Molecular FormulaC36H49N3O6S4
Molecular Weight748.07 g/mol
Exact Mass747.25
IUPAC NameN,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCC1(C)CC(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])C1.CCN(CC)CC
InChIInChI=1S/C30H34N2O6S4.C6H15N/c1-30(2)20-22(18-28-31(13-7-15-41(33,34)35)24-9-3-5-11-26(24)39-28)17-23(21-30)19-29-32(14-8-16-42(36,37)38)25-10-4-6-12-27(25)40-29;1-4-7(5-2)6-3/h3-6,9-12,17-19H,7-8,13-16,20-21H2,1-2H3,(H-,33,34,35,36,37,38);4-6H2,1-3H3
InChIKeyMIZQCSHRKPVLCG-UHFFFAOYSA-N
XLogP7.33
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.07
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate with MolForge

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Related Compounds

3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 74764963
4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 59086657
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 164512030
[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
CID 89253827
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59931832
3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59895686
3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 58601250
3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
CID 160937760
3-[(2Z)-2-[(E)-3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59962916

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 136630408) is N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CC1(C)CC(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])C1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is MIZQCSHRKPVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S4.C6H15N/c1-30(2)20-22(18-28-31(13-7-15-41(33,34)35)24-9-3-5-11-26(24)39-28)17-23(21-30)19-29-32(14-8-16-42(36,37)38)25-10-4-6-12-27(25)40-29;1-4-7(5-2)6-3/h3-6,9-12,17-19H,7-8,13-16,20-21H2,1-2H3,(H-,33,34,35,36,37,38);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 748.07 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 136630408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).