[3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium

C40H52N3OS3+ — CID 59157159

About [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium

[3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium (PubChem CID 59157159) has the molecular formula C40H52N3OS3+ and a molecular weight of 687.08 g/mol. Its IUPAC name is [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium.

Molecular Properties

• Compound Name: [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium
• PubChem CID: 59157159
• Molecular Formula: C40H52N3OS3+
• Molecular Weight: 687.08 g/mol
• Exact Mass: 686.33
• IUPAC Name: [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium
• SMILES: CCCCN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS([NH3+])([O-])(CC)(CC)CC)CC)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C40H51N3OS3/c1-6-11-25-42-37(45-35-23-21-31-17-12-14-19-33(31)39(35)42)28-30(7-2)29-38-43(26-16-27-47(41,44,8-3,9-4)10-5)40-34-20-15-13-18-32(34)22-24-36(40)46-38/h12-15,17-24,28-29H,6-11,16,25-27,41H2,1-5H3/p+1
• InChIKey: YDJWNWWXHOKIIP-UHFFFAOYSA-O
• XLogP: 10.16
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.08
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium?

The IUPAC name of [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium (CID 59157159) is [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium.

What is the SMILES notation for [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium?

The canonical SMILES for [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium is CCCCN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS([NH3+])([O-])(CC)(CC)CC)CC)Sc2ccc3ccccc3c21.

What is the InChIKey of [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium?

The InChIKey is YDJWNWWXHOKIIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H51N3OS3/c1-6-11-25-42-37(45-35-23-21-31-17-12-14-19-33(31)39(35)42)28-30(7-2)29-38-43(26-16-27-47(41,44,8-3,9-4)10-5)40-34-20-15-13-18-32(34)22-24-36(40)46-38/h12-15,17-24,28-29H,6-11,16,25-27,41H2,1-5H3/p+1.

What are the key properties of [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium?

[3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium has a molecular weight of 687.08 g/mol, XLogP of 10.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(E)-2-[(Z)-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propyl-triethyl-oxido-λ6-sulfanyl]azanium is sourced from PubChem (CID 59157159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).