3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C39H41BrN2O18S6 — CID 153489398

About 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 153489398) has the molecular formula C39H41BrN2O18S6 and a molecular weight of 1098.06 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 153489398
• Molecular Formula: C39H41BrN2O18S6
• Molecular Weight: 1098.06 g/mol
• Exact Mass: 1095.99
• IUPAC Name: 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C(Br)=C/C=C2\N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C39H41BrN2O18S6/c1-38(2)34(41(15-5-17-61(43,44)45)30-11-9-26-28(36(30)38)19-24(63(49,50)51)21-32(26)65(55,56)57)13-7-23(40)8-14-35-39(3,4)37-29-20-25(64(52,53)54)22-33(66(58,59)60)27(29)10-12-31(37)42(35)16-6-18-62(46,47)48/h7-14,19-22H,5-6,15-18H2,1-4H3,(H5-,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)
• InChIKey: ZISKJZUYWYQVKE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 335.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.06
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 153489398) is 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1(C)C(/C=C/C(Br)=C/C=C2\N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is ZISKJZUYWYQVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BrN2O18S6/c1-38(2)34(41(15-5-17-61(43,44)45)30-11-9-26-28(36(30)38)19-24(63(49,50)51)21-32(26)65(55,56)57)13-7-23(40)8-14-35-39(3,4)37-29-20-25(64(52,53)54)22-33(66(58,59)60)27(29)10-12-31(37)42(35)16-6-18-62(46,47)48/h7-14,19-22H,5-6,15-18H2,1-4H3,(H5-,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60).

What are the key properties of 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1098.06 g/mol, XLogP of 5.09, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 153489398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).