(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

C53H57N6O12S5+ — CID 167208037

About (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 167208037) has the molecular formula C53H57N6O12S5+ and a molecular weight of 1130.40 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 167208037
• Molecular Formula: C53H57N6O12S5+
• Molecular Weight: 1130.40 g/mol
• Exact Mass: 1129.26
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Sc3nnnn3-c3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21
• InChI: InChI=1S/C53H56N6O12S5/c1-52(2)46(57(29-8-10-31-73(60,61)62)44-25-17-37-33-40(75(66,67)68)21-23-42(37)48(44)52)27-19-35-13-12-14-36(50(35)72-51-54-55-56-59(51)39-15-6-5-7-16-39)20-28-47-53(3,4)49-43-24-22-41(76(69,70)71)34-38(43)18-26-45(49)58(47)30-9-11-32-74(63,64)65/h5-7,15-28,33-34H,8-14,29-32H2,1-4H3,(H3-,60,61,62,63,64,65,66,67,68,69,70,71)/p+1
• InChIKey: IVXFUWRLTGGNGS-UHFFFAOYSA-O
• XLogP: 9.57
• TPSA: 267.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.40
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 167208037) is (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is CC1(C)C(/C=C/C2=C(Sc3nnnn3-c3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is IVXFUWRLTGGNGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H56N6O12S5/c1-52(2)46(57(29-8-10-31-73(60,61)62)44-25-17-37-33-40(75(66,67)68)21-23-42(37)48(44)52)27-19-35-13-12-14-36(50(35)72-51-54-55-56-59(51)39-15-6-5-7-16-39)20-28-47-53(3,4)49-43-24-22-41(76(69,70)71)34-38(43)18-26-45(49)58(47)30-9-11-32-74(63,64)65/h5-7,15-28,33-34H,8-14,29-32H2,1-4H3,(H3-,60,61,62,63,64,65,66,67,68,69,70,71)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 1130.40 g/mol, XLogP of 9.57, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 167208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).