octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate

C65H42N12Na8O27S8 — CID 170844917

About octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate

octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate (PubChem CID 170844917) has the molecular formula C65H42N12Na8O27S8 and a molecular weight of 1863.56 g/mol. Its IUPAC name is octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate.

Molecular Properties

• Compound Name: octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
• PubChem CID: 170844917
• Molecular Formula: C65H42N12Na8O27S8
• Molecular Weight: 1863.56 g/mol
• Exact Mass: 1861.92
• IUPAC Name: octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
• SMILES: COc1cc(/N=N/c2ccc(C=Cc3ccc(-n4nc5ccc6c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(C)cc1/N=C(\[O-])Nc1cc(C)c(/N=N/c2ccc(C=Cc3ccc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)[O-])cc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C65H50N12O27S8.8Na/c1-33-21-53(55(103-3)31-51(33)70-68-39-13-9-35(57(23-39)107(85,86)87)5-7-37-11-15-41(25-59(37)109(91,92)93)76-72-49-19-17-45-47(63(49)74-76)27-43(105(79,80)81)29-61(45)111(97,98)99)66-65(78)67-54-22-34(2)52(32-56(54)104-4)71-69-40-14-10-36(58(24-40)108(88,89)90)6-8-38-12-16-42(26-60(38)110(94,95)96)77-73-50-20-18-46-48(64(50)75-77)28-44(106(82,83)84)30-62(46)112(100,101)102;;;;;;;;/h5-32H,1-4H3,(H2,66,67,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;;;;/q;8*+1/p-8/b7-5?,8-6?,70-68+,71-69+
• InChIKey: FVYDOOQOSWGVCW-RKYFZNCNSA-F
• XLogP: -16.67
• TPSA: 631.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1863.56
LogP ≤ 5	-16.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?

The IUPAC name of octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate (CID 170844917) is octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate.

What is the SMILES notation for octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?

The canonical SMILES for octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate is COc1cc(/N=N/c2ccc(C=Cc3ccc(-n4nc5ccc6c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(C)cc1/N=C(\[O-])Nc1cc(C)c(/N=N/c2ccc(C=Cc3ccc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)[O-])cc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?

The InChIKey is FVYDOOQOSWGVCW-RKYFZNCNSA-F. The full InChI is InChI=1S/C65H50N12O27S8.8Na/c1-33-21-53(55(103-3)31-51(33)70-68-39-13-9-35(57(23-39)107(85,86)87)5-7-37-11-15-41(25-59(37)109(91,92)93)76-72-49-19-17-45-47(63(49)74-76)27-43(105(79,80)81)29-61(45)111(97,98)99)66-65(78)67-54-22-34(2)52(32-56(54)104-4)71-69-40-14-10-36(58(24-40)108(88,89)90)6-8-38-12-16-42(26-60(38)110(94,95)96)77-73-50-20-18-46-48(64(50)75-77)28-44(106(82,83)84)30-62(46)112(100,101)102;;;;;;;;/h5-32H,1-4H3,(H2,66,67,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;;;;/q;8*+1/p-8/b7-5?,8-6?,70-68+,71-69+;;;;;;;;.

What are the key properties of octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?

octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate has a molecular weight of 1863.56 g/mol, XLogP of -16.67, 22 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;2-[4-[2-[4-[[5-methoxy-4-[[[2-methoxy-5-methyl-4-[[3-sulfonato-4-[2-[2-sulfonato-4-(6-sulfo-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]anilino]-oxidomethylidene]amino]-2-methylphenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate is sourced from PubChem (CID 170844917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).