3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium

C80H85N5O14P+ — CID 123476698

About 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium

3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium (PubChem CID 123476698) has the molecular formula C80H85N5O14P+ and a molecular weight of 1371.55 g/mol. Its IUPAC name is 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium
• PubChem CID: 123476698
• Molecular Formula: C80H85N5O14P+
• Molecular Weight: 1371.55 g/mol
• Exact Mass: 1370.58
• IUPAC Name: 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium
• SMILES: C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(C)C(=O)Oc2ccc3c(c2)Oc2cc(OC(=O)N(C)CCN(C)C(=O)CC(C)(C)c4c(O)c(=C)c(C)c(O)c4=C)ccc2C32OC(=O)c3ccc(C(=O)NCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc32)c1O
• InChI: InChI=1S/C80H84N5O14P/c1-48-50(3)72(90)68(52(5)70(48)88)78(7,8)46-66(86)82(11)38-40-84(13)76(94)96-55-32-35-61-64(44-55)98-65-45-56(97-77(95)85(14)41-39-83(12)67(87)47-79(9,10)69-53(6)71(89)49(2)51(4)73(69)91)33-36-62(65)80(61)63-43-54(31-34-60(63)75(93)99-80)74(92)81-37-24-42-100(57-25-18-15-19-26-57,58-27-20-16-21-28-58)59-29-22-17-23-30-59/h15-23,25-36,43-45H,3-6,24,37-42,46-47H2,1-2,7-14H3,(H4-,81,88,89,90,91,92)/p+1
• InChIKey: MODJFNDTIWTJMZ-UHFFFAOYSA-O
• XLogP: 8.96
• TPSA: 245.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.55
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium?

The IUPAC name of 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium (CID 123476698) is 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium.

What is the SMILES notation for 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium?

The canonical SMILES for 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium is C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(C)C(=O)Oc2ccc3c(c2)Oc2cc(OC(=O)N(C)CCN(C)C(=O)CC(C)(C)c4c(O)c(=C)c(C)c(O)c4=C)ccc2C32OC(=O)c3ccc(C(=O)NCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc32)c1O.

What is the InChIKey of 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium?

The InChIKey is MODJFNDTIWTJMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C80H84N5O14P/c1-48-50(3)72(90)68(52(5)70(48)88)78(7,8)46-66(86)82(11)38-40-84(13)76(94)96-55-32-35-61-64(44-55)98-65-45-56(97-77(95)85(14)41-39-83(12)67(87)47-79(9,10)69-53(6)71(89)49(2)51(4)73(69)91)33-36-62(65)80(61)63-43-54(31-34-60(63)75(93)99-80)74(92)81-37-24-42-100(57-25-18-15-19-26-57,58-27-20-16-21-28-58)59-29-22-17-23-30-59/h15-23,25-36,43-45H,3-6,24,37-42,46-47H2,1-2,7-14H3,(H4-,81,88,89,90,91,92)/p+1.

What are the key properties of 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium?

3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium has a molecular weight of 1371.55 g/mol, XLogP of 8.96, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3',6'-bis[[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl-methylcarbamoyl]oxy]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]propyl-triphenylphosphanium is sourced from PubChem (CID 123476698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).