3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid

C45H50ClNO6S2 — CID 21365439

About 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid (PubChem CID 21365439) has the molecular formula C45H50ClNO6S2 and a molecular weight of 800.48 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
• PubChem CID: 21365439
• Molecular Formula: C45H50ClNO6S2
• Molecular Weight: 800.48 g/mol
• Exact Mass: 799.28
• IUPAC Name: 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
• SMILES: CC1(C)/C(=C\C=C2/CCCC(/C=C/C3C(CCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C45H50ClNO6S2/c1-44(2)38(36(18-10-28-54(48,49)50)37-23-19-30-12-5-7-16-34(30)41(37)44)24-20-32-14-9-15-33(43(32)46)22-26-40-45(3,4)42-35-17-8-6-13-31(35)21-25-39(42)47(40)27-11-29-55(51,52)53/h5-8,12-13,16-17,19-26,36,38H,9-11,14-15,18,27-29H2,1-4H3,(H,48,49,50)(H,51,52,53)/b24-20+,33-22+,40-26+
• InChIKey: QOGNQXJAJJZDSP-ANHPKJCASA-N
• XLogP: 10.77
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.48
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid (CID 21365439) is 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3C(CCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid?

The InChIKey is QOGNQXJAJJZDSP-ANHPKJCASA-N. The full InChI is InChI=1S/C45H50ClNO6S2/c1-44(2)38(36(18-10-28-54(48,49)50)37-23-19-30-12-5-7-16-34(30)41(37)44)24-20-32-14-9-15-33(43(32)46)22-26-40-45(3,4)42-35-17-8-6-13-31(35)21-25-39(42)47(40)27-11-29-55(51,52)53/h5-8,12-13,16-17,19-26,36,38H,9-11,14-15,18,27-29H2,1-4H3,(H,48,49,50)(H,51,52,53)/b24-20+,33-22+,40-26+.

What are the key properties of 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid has a molecular weight of 800.48 g/mol, XLogP of 10.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21365439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).