4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate

C33H37F5N2O9S2 — CID 72528550

About 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 72528550) has the molecular formula C33H37F5N2O9S2 and a molecular weight of 764.79 g/mol. Its IUPAC name is 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 72528550
• Molecular Formula: C33H37F5N2O9S2
• Molecular Weight: 764.79 g/mol
• Exact Mass: 764.19
• IUPAC Name: 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CC1(CCCCS(=O)(=O)O)C(=CC=Cc2oc3cc(F)ccc3[n+]2CCCCS(=O)(=O)[O-])N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C33H37F5N2O9S2/c1-33(15-4-7-18-50(43,44)45)24(40(17-5-2-3-12-26(41)42)32-27(33)28(35)29(36)30(37)31(32)38)10-9-11-25-39(16-6-8-19-51(46,47)48)22-14-13-21(34)20-23(22)49-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H2-,41,42,43,44,45,46,47,48)
• InChIKey: IZCLCWZIXCQFPS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 169.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate (CID 72528550) is 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate is CC1(CCCCS(=O)(=O)O)C(=CC=Cc2oc3cc(F)ccc3[n+]2CCCCS(=O)(=O)[O-])N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is IZCLCWZIXCQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N2O9S2/c1-33(15-4-7-18-50(43,44)45)24(40(17-5-2-3-12-26(41)42)32-27(33)28(35)29(36)30(37)31(32)38)10-9-11-25-39(16-6-8-19-51(46,47)48)22-14-13-21(34)20-23(22)49-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H2-,41,42,43,44,45,46,47,48).

What are the key properties of 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 764.79 g/mol, XLogP of 6.12, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 72528550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).