2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate

C38H47ClN2O4 — CID 71430739

About 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate

2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate (PubChem CID 71430739) has the molecular formula C38H47ClN2O4 and a molecular weight of 631.26 g/mol. Its IUPAC name is 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate.

Molecular Properties

• Compound Name: 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
• PubChem CID: 71430739
• Molecular Formula: C38H47ClN2O4
• Molecular Weight: 631.26 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
• SMILES: CC(=CC=C1N(C)c2ccccc2C1(C)C)C1=CC(=C(C)C=CC2=[N+](C)c3ccccc3C2(C)C)CC(C)(C)C1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C38H47N2.ClHO4/c1-26(19-21-34-37(5,6)30-15-11-13-17-32(30)39(34)9)28-23-29(25-36(3,4)24-28)27(2)20-22-35-38(7,8)31-16-12-14-18-33(31)40(35)10;2-1(3,4)5/h11-23H,24-25H2,1-10H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GHRZFFMTTAJQCR-UHFFFAOYSA-M
• XLogP: 4.81
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.26
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate?

The IUPAC name of 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate (CID 71430739) is 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate.

What is the SMILES notation for 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate?

The canonical SMILES for 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate is CC(=CC=C1N(C)c2ccccc2C1(C)C)C1=CC(=C(C)C=CC2=[N+](C)c3ccccc3C2(C)C)CC(C)(C)C1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate?

The InChIKey is GHRZFFMTTAJQCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H47N2.ClHO4/c1-26(19-21-34-37(5,6)30-15-11-13-17-32(30)39(34)9)28-23-29(25-36(3,4)24-28)27(2)20-22-35-38(7,8)31-16-12-14-18-33(31)40(35)10;2-1(3,4)5/h11-23H,24-25H2,1-10H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate?

2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate has a molecular weight of 631.26 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate is sourced from PubChem (CID 71430739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).