(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C39H42BrN2O18S6+ — CID 137305867

About (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 137305867) has the molecular formula C39H42BrN2O18S6+ and a molecular weight of 1099.07 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 137305867
• Molecular Formula: C39H42BrN2O18S6+
• Molecular Weight: 1099.07 g/mol
• Exact Mass: 1096.99
• IUPAC Name: (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• 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)/p+1
• InChIKey: ZISKJZUYWYQVKE-UHFFFAOYSA-O
• XLogP: 5.43
• TPSA: 332.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 137305867) is (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid 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 (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is ZISKJZUYWYQVKE-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1099.07 g/mol, XLogP of 5.43, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 137305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).