sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)

C126H147N6NaO36S12+4 — CID 44544508

About sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)

sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid) (PubChem CID 44544508) has the molecular formula C126H147N6NaO36S12+4 and a molecular weight of 2729.36 g/mol. Its IUPAC name is sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid).

Molecular Properties

• Compound Name: sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)
• PubChem CID: 44544508
• Molecular Formula: C126H147N6NaO36S12+4
• Molecular Weight: 2729.36 g/mol
• Exact Mass: 2726.64
• IUPAC Name: sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)
• SMILES: CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+]
• InChI: InChI=1S/3C42H48N2O12S4.Na/c3*1-41(2)34-14-5-7-16-36(34)43(22-10-24-57(45,46)47)38(41)20-18-29-12-9-13-30(40(29)31-26-32(59(51,52)53)28-33(27-31)60(54,55)56)19-21-39-42(3,4)35-15-6-8-17-37(35)44(39)23-11-25-58(48,49)50;/h3*5-8,14-21,26-28H,9-13,22-25H2,1-4H3,(H3-,45,46,47,48,49,50,51,52,53,54,55,56);/q;;;+1/p+3
• InChIKey: FWTVXRFURIEHHU-UHFFFAOYSA-Q
• XLogP: 17.75
• TPSA: 671.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2729.36
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)?

The IUPAC name of sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid) (CID 44544508) is sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid).

What is the SMILES notation for sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)?

The canonical SMILES for sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid) is CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C2=C(c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+].

What is the InChIKey of sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)?

The InChIKey is FWTVXRFURIEHHU-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C42H48N2O12S4.Na/c3*1-41(2)34-14-5-7-16-36(34)43(22-10-24-57(45,46)47)38(41)20-18-29-12-9-13-30(40(29)31-26-32(59(51,52)53)28-33(27-31)60(54,55)56)19-21-39-42(3,4)35-15-6-8-17-37(35)44(39)23-11-25-58(48,49)50;/h3*5-8,14-21,26-28H,9-13,22-25H2,1-4H3,(H3-,45,46,47,48,49,50,51,52,53,54,55,56);/q;;;+1/p+3.

What are the key properties of sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)?

sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid) has a molecular weight of 2729.36 g/mol, XLogP of 17.75, 42 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid) is sourced from PubChem (CID 44544508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).