3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C50H71N6O6S2+3 — CID 122534686

About 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 122534686) has the molecular formula C50H71N6O6S2+3 and a molecular weight of 916.29 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534686
• Molecular Formula: C50H71N6O6S2+3
• Molecular Weight: 916.29 g/mol
• Exact Mass: 915.49
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(/C=C/C2=C(Nc3ccc(CCN)cc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C50H68N6O6S2/c1-49(2)42-34-40(63(57,58)59)22-24-44(42)53(30-12-32-55(5,6)7)46(49)26-18-37-14-11-15-38(48(37)52-39-20-16-36(17-21-39)28-29-51)19-27-47-50(3,4)43-35-41(64(60,61)62)23-25-45(43)54(47)31-13-33-56(8,9)10/h16-27,34-35H,11-15,28-33,51H2,1-10H3/p+3/b37-18+,46-26+
• InChIKey: FGEYQPXCFMWHGI-RUYIPWFRSA-Q
• XLogP: 7.96
• TPSA: 153.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.29
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 122534686) is 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C2=C(Nc3ccc(CCN)cc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is FGEYQPXCFMWHGI-RUYIPWFRSA-Q. The full InChI is InChI=1S/C50H68N6O6S2/c1-49(2)42-34-40(63(57,58)59)22-24-44(42)53(30-12-32-55(5,6)7)46(49)26-18-37-14-11-15-38(48(37)52-39-20-16-36(17-21-39)28-29-51)19-27-47-50(3,4)43-35-41(64(60,61)62)23-25-45(43)54(47)31-13-33-56(8,9)10/h16-27,34-35H,11-15,28-33,51H2,1-10H3/p+3/b37-18+,46-26+.

What are the key properties of 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 916.29 g/mol, XLogP of 7.96, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[2-[4-(2-aminoethyl)anilino]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).