4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline

C40H46N3O+ — CID 161007210

About 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline

4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline (PubChem CID 161007210) has the molecular formula C40H46N3O+ and a molecular weight of 584.83 g/mol. Its IUPAC name is 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline
• PubChem CID: 161007210
• Molecular Formula: C40H46N3O+
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.36
• IUPAC Name: 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline
• SMILES: CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(N)cc2)Cc2ccccc21
• InChI: InChI=1S/C40H46N3O/c1-5-26-42-33(28-31-12-7-9-16-36(31)42)22-18-29-13-11-14-30(39(29)44-34-23-20-32(41)21-24-34)19-25-38-40(3,4)35-15-8-10-17-37(35)43(38)27-6-2/h7-10,12,15-25H,5-6,11,13-14,26-28,41H2,1-4H3/q+1
• InChIKey: GZECLDZOPAOJQJ-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 41.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline?

The IUPAC name of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline (CID 161007210) is 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline.

What is the SMILES notation for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline?

The canonical SMILES for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline is CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(N)cc2)Cc2ccccc21.

What is the InChIKey of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline?

The InChIKey is GZECLDZOPAOJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N3O/c1-5-26-42-33(28-31-12-7-9-16-36(31)42)22-18-29-13-11-14-30(39(29)44-34-23-20-32(41)21-24-34)19-25-38-40(3,4)35-15-8-10-17-37(35)43(38)27-6-2/h7-10,12,15-25H,5-6,11,13-14,26-28,41H2,1-4H3/q+1.

What are the key properties of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline?

4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline has a molecular weight of 584.83 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(1-propyl-3H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline is sourced from PubChem (CID 161007210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).