tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate

C62H66N7Na4O14S3+ — CID 164928818

About tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate

tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate (PubChem CID 164928818) has the molecular formula C62H66N7Na4O14S3+ and a molecular weight of 1321.41 g/mol. Its IUPAC name is tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
• PubChem CID: 164928818
• Molecular Formula: C62H66N7Na4O14S3+
• Molecular Weight: 1321.41 g/mol
• Exact Mass: 1320.34
• IUPAC Name: tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(CC(NC(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)C(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2cc[c-]cc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C62H69N7O14S3.4Na/c1-61(2)47-14-5-6-15-50(47)68(32-7-9-34-84(74,75)76)52(61)30-24-41-12-11-13-42(25-31-53-62(3,4)48-37-46(86(80,81)82)28-29-51(48)69(53)33-8-10-35-85(77,78)79)55(41)83-45-26-19-40(20-27-45)36-49(59(72)73)65-57(70)43-21-16-39(17-22-43)18-23-44-38-64-56-54(44)58(71)67-60(63)66-56;;;;/h6,14-17,19-22,24-31,37-38,49H,7-13,18,23,32-36H2,1-4H3,(H,65,70)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H4,63,64,66,67,71);;;;/q;4*+1/p-3
• InChIKey: BUXBGVAEPOWWRX-UHFFFAOYSA-K
• XLogP: -5.52
• TPSA: 341.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.41
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate?

The IUPAC name of tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate (CID 164928818) is tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate.

What is the SMILES notation for tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate?

The canonical SMILES for tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate is CC1(C)C(/C=C/C2=C(Oc3ccc(CC(NC(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)C(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2cc[c-]cc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate?

The InChIKey is BUXBGVAEPOWWRX-UHFFFAOYSA-K. The full InChI is InChI=1S/C62H69N7O14S3.4Na/c1-61(2)47-14-5-6-15-50(47)68(32-7-9-34-84(74,75)76)52(61)30-24-41-12-11-13-42(25-31-53-62(3,4)48-37-46(86(80,81)82)28-29-51(48)69(53)33-8-10-35-85(77,78)79)55(41)83-45-26-19-40(20-27-45)36-49(59(72)73)65-57(70)43-21-16-39(17-22-43)18-23-44-38-64-56-54(44)58(71)67-60(63)66-56;;;;/h6,14-17,19-22,24-31,37-38,49H,7-13,18,23,32-36H2,1-4H3,(H,65,70)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H4,63,64,66,67,71);;;;/q;4*+1/p-3.

What are the key properties of tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate?

tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate has a molecular weight of 1321.41 g/mol, XLogP of -5.52, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate is sourced from PubChem (CID 164928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).