4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid

C26H30Cl2N3O4S+ — CID 90473007

About 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid

4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid (PubChem CID 90473007) has the molecular formula C26H30Cl2N3O4S+ and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 90473007
• Molecular Formula: C26H30Cl2N3O4S+
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCN1/C(=C\C=C\c2n(CCCCS(=O)(=O)O)c3cc(Cl)ccc3[n+]2CC)Oc2cc(C)c(Cl)cc21
• InChI: InChI=1S/C26H29Cl2N3O4S/c1-4-29-21-12-11-19(27)16-22(21)31(13-6-7-14-36(32,33)34)25(29)9-8-10-26-30(5-2)23-17-20(28)18(3)15-24(23)35-26/h8-12,15-17H,4-7,13-14H2,1-3H3/p+1
• InChIKey: ZCDLWTHLMSJLSV-UHFFFAOYSA-O
• XLogP: 6.01
• TPSA: 75.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid (CID 90473007) is 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid is CCN1/C(=C\C=C\c2n(CCCCS(=O)(=O)O)c3cc(Cl)ccc3[n+]2CC)Oc2cc(C)c(Cl)cc21.

What is the InChIKey of 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is ZCDLWTHLMSJLSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29Cl2N3O4S/c1-4-29-21-12-11-19(27)16-22(21)31(13-6-7-14-36(32,33)34)25(29)9-8-10-26-30(5-2)23-17-20(28)18(3)15-24(23)35-26/h8-12,15-17H,4-7,13-14H2,1-3H3/p+1.

What are the key properties of 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 551.52 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90473007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).