2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]

C47H54ClN2O2+ — CID 59657104

About 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]

2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium] (PubChem CID 59657104) has the molecular formula C47H54ClN2O2+ and a molecular weight of 714.41 g/mol. Its IUPAC name is 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium].

Molecular Properties

• Compound Name: 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]
• PubChem CID: 59657104
• Molecular Formula: C47H54ClN2O2+
• Molecular Weight: 714.41 g/mol
• Exact Mass: 713.39
• IUPAC Name: 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]
• SMILES: CCCN1/C(=C/C=C2/C(Cl)=C(/C=C/C3=[N+](CCC)c4ccc(OC)cc4C34CCCCC4)c3ccccc32)C2(CCCCC2)c2cc(OC)ccc21
• InChI: InChI=1S/C47H54ClN2O2/c1-5-29-49-41-21-17-33(51-3)31-39(41)46(25-11-7-12-26-46)43(49)23-19-37-35-15-9-10-16-36(35)38(45(37)48)20-24-44-47(27-13-8-14-28-47)40-32-34(52-4)18-22-42(40)50(44)30-6-2/h9-10,15-24,31-32H,5-8,11-14,25-30H2,1-4H3/q+1
• InChIKey: FVRVAOLNMLECRY-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.41
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]?

The IUPAC name of 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium] (CID 59657104) is 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium].

What is the SMILES notation for 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]?

The canonical SMILES for 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium] is CCCN1/C(=C/C=C2/C(Cl)=C(/C=C/C3=[N+](CCC)c4ccc(OC)cc4C34CCCCC4)c3ccccc32)C2(CCCCC2)c2cc(OC)ccc21.

What is the InChIKey of 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]?

The InChIKey is FVRVAOLNMLECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN2O2/c1-5-29-49-41-21-17-33(51-3)31-39(41)46(25-11-7-12-26-46)43(49)23-19-37-35-15-9-10-16-36(35)38(45(37)48)20-24-44-47(27-13-8-14-28-47)40-32-34(52-4)18-22-42(40)50(44)30-6-2/h9-10,15-24,31-32H,5-8,11-14,25-30H2,1-4H3/q+1.

What are the key properties of 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]?

2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium] has a molecular weight of 714.41 g/mol, XLogP of 12.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]inden-1-yl]ethenyl]-5'-methoxy-1'-propylspiro[cyclohexane-1,3'-indol-1-ium] is sourced from PubChem (CID 59657104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).