3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine

C38H48ClN3O8S2 — CID 5489208

IUPAC3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine
SMILESCCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCN(CC)CC
InChIInChI=1S/C32H33ClN2O8S2.C6H15N/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24;1-4-7(5-2)6-3/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
InChIKeyFWPQPRLLYITZGV-UHFFFAOYSA-N
MW774.40 g/mol
LogP7.52
Rot. Bonds15

About 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine

3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine (PubChem CID 5489208) has the molecular formula C38H48ClN3O8S2 and a molecular weight of 774.40 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine.

Molecular Properties

Compound Name3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine
PubChem CID5489208
Molecular FormulaC38H48ClN3O8S2
Molecular Weight774.40 g/mol
Exact Mass773.26
IUPAC Name3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine
SMILESCCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCN(CC)CC
InChIInChI=1S/C32H33ClN2O8S2.C6H15N/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24;1-4-7(5-2)6-3/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
InChIKeyFWPQPRLLYITZGV-UHFFFAOYSA-N
XLogP7.52
TPSA144.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.40
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine?
The IUPAC name of 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine (CID 5489208) is 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine.
What is the SMILES notation for 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine?
The canonical SMILES for 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine is CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCN(CC)CC.
What is the InChIKey of 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine?
The InChIKey is FWPQPRLLYITZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O8S2.C6H15N/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24;1-4-7(5-2)6-3/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3.
What are the key properties of 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine?
3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine has a molecular weight of 774.40 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-chloro-2-[(2Z)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine is sourced from PubChem (CID 5489208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).