3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

C34H35N2O4S2+ — CID 54384544

About 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 54384544) has the molecular formula C34H35N2O4S2+ and a molecular weight of 599.80 g/mol. Its IUPAC name is 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 54384544
• Molecular Formula: C34H35N2O4S2+
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.20
• IUPAC Name: 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCC(C=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)CC=C1Sc2ccc3ccccc3c2N1CC
• InChI: InChI=1S/C34H34N2O4S2/c1-3-24(15-21-32-35(4-2)34-28-13-8-6-11-26(28)17-19-30(34)41-32)14-20-31-36(22-9-23-42(37,38)39)33-27-12-7-5-10-25(27)16-18-29(33)40-31/h5-8,10-14,16-21,24H,3-4,9,15,22-23H2,1-2H3/p+1
• InChIKey: VCHNLACHOTWJHO-UHFFFAOYSA-O
• XLogP: 8.21
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (CID 54384544) is 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is CCC(C=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)CC=C1Sc2ccc3ccccc3c2N1CC.

What is the InChIKey of 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is VCHNLACHOTWJHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34N2O4S2/c1-3-24(15-21-32-35(4-2)34-28-13-8-6-11-26(28)17-19-30(34)41-32)14-20-31-36(22-9-23-42(37,38)39)33-27-12-7-5-10-25(27)16-18-29(33)40-31/h5-8,10-14,16-21,24H,3-4,9,15,22-23H2,1-2H3/p+1.

What are the key properties of 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 599.80 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54384544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).