[2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride

C39H50Cl2N4O — CID 172913719

About [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride

[2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride (PubChem CID 172913719) has the molecular formula C39H50Cl2N4O and a molecular weight of 661.76 g/mol. Its IUPAC name is [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride.

Molecular Properties

• Compound Name: [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride
• PubChem CID: 172913719
• Molecular Formula: C39H50Cl2N4O
• Molecular Weight: 661.76 g/mol
• Exact Mass: 660.34
• IUPAC Name: [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride
• SMILES: CC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3/N(C)c4ccccc4C3(C)C)CCC1)=N2.[Cl-]
• InChI: InChI=1S/C39H49ClN4O.ClH/c1-9-44(10-2,11-3)26-36(45)41-29-21-22-32-31(25-29)38(4,5)34(42-32)23-19-27-15-14-16-28(37(27)40)20-24-35-39(6,7)30-17-12-13-18-33(30)43(35)8;/h12-13,17-25H,9-11,14-16,26H2,1-8H3;1H/b23-19+,28-20+,35-24+
• InChIKey: BKELADVXSOGNIO-LTRQKAHSSA-N
• XLogP: 6.34
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride?

The IUPAC name of [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride (CID 172913719) is [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride.

What is the SMILES notation for [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride?

The canonical SMILES for [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride is CC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3/N(C)c4ccccc4C3(C)C)CCC1)=N2.[Cl-].

What is the InChIKey of [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride?

The InChIKey is BKELADVXSOGNIO-LTRQKAHSSA-N. The full InChI is InChI=1S/C39H49ClN4O.ClH/c1-9-44(10-2,11-3)26-36(45)41-29-21-22-32-31(25-29)38(4,5)34(42-32)23-19-27-15-14-16-28(37(27)40)20-24-35-39(6,7)30-17-12-13-18-33(30)43(35)8;/h12-13,17-25H,9-11,14-16,26H2,1-8H3;1H/b23-19+,28-20+,35-24+;.

What are the key properties of [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride?

[2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride has a molecular weight of 661.76 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-5-yl]amino]-2-oxoethyl]-triethylazanium chloride is sourced from PubChem (CID 172913719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).