6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid

C33H39F4N2O12S3+ — CID 24993403

About 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid

6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid (PubChem CID 24993403) has the molecular formula C33H39F4N2O12S3+ and a molecular weight of 827.87 g/mol. Its IUPAC name is 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
• PubChem CID: 24993403
• Molecular Formula: C33H39F4N2O12S3+
• Molecular Weight: 827.87 g/mol
• Exact Mass: 827.16
• IUPAC Name: 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
• SMILES: CC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)O)ccc3[n+]2CCCCCC(=O)O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C33H38F4N2O12S3/c1-33(15-4-7-18-52(42,43)44)24(39(17-6-8-19-53(45,46)47)32-27(33)28(34)29(35)30(36)31(32)37)10-9-11-25-38(16-5-2-3-12-26(40)41)22-14-13-21(54(48,49)50)20-23(22)51-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: OTWDEJZMECPEMN-UHFFFAOYSA-O
• XLogP: 5.57
• TPSA: 220.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid (CID 24993403) is 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)O)ccc3[n+]2CCCCCC(=O)O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid?

The InChIKey is OTWDEJZMECPEMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38F4N2O12S3/c1-33(15-4-7-18-52(42,43)44)24(39(17-6-8-19-53(45,46)47)32-27(33)28(34)29(35)30(36)31(32)37)10-9-11-25-38(16-5-2-3-12-26(40)41)22-14-13-21(54(48,49)50)20-23(22)51-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid?

6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid has a molecular weight of 827.87 g/mol, XLogP of 5.57, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 24993403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).