3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate

C45H51N2O8S2+ — CID 76836410

About 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate

3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate (PubChem CID 76836410) has the molecular formula C45H51N2O8S2+ and a molecular weight of 812.04 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate
• PubChem CID: 76836410
• Molecular Formula: C45H51N2O8S2+
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.31
• IUPAC Name: 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate
• SMILES: CC1=C(C=CC2=[N+](CCCOSOOO)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(CCCOS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
• InChI: InChI=1S/C45H50N2O8S2/c1-31-32(21-25-40-44(2,3)42-36-17-8-6-13-34(36)19-23-38(42)46(40)27-11-29-52-56-55-54-48)15-10-16-33(31)22-26-41-45(4,5)43-37-18-9-7-14-35(37)20-24-39(43)47(41)28-12-30-53-57(49,50)51/h6-9,13-14,17-26H,10-12,15-16,27-30H2,1-5H3,(H-,48,49,50,51)/p+1
• InChIKey: RCDVFWDOSMMDHD-UHFFFAOYSA-O
• XLogP: 10.63
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate?

The IUPAC name of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate (CID 76836410) is 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate.

What is the SMILES notation for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate?

The canonical SMILES for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate is CC1=C(C=CC2=[N+](CCCOSOOO)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(CCCOS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.

What is the InChIKey of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate?

The InChIKey is RCDVFWDOSMMDHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H50N2O8S2/c1-31-32(21-25-40-44(2,3)42-36-17-8-6-13-34(36)19-23-38(42)46(40)27-11-29-52-56-55-54-48)15-10-16-33(31)22-26-41-45(4,5)43-37-18-9-7-14-35(37)20-24-39(43)47(41)28-12-30-53-57(49,50)51/h6-9,13-14,17-26H,10-12,15-16,27-30H2,1-5H3,(H-,48,49,50,51)/p+1.

What are the key properties of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate?

3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate has a molecular weight of 812.04 g/mol, XLogP of 10.63, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate is sourced from PubChem (CID 76836410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).