(2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

C35H43N2O+ — CID 10031643

About (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

(2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 10031643) has the molecular formula C35H43N2O+ and a molecular weight of 509.75 g/mol. Its IUPAC name is (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 10031643
• Molecular Formula: C35H43N2O+
• Molecular Weight: 509.75 g/mol
• Exact Mass: 509.35
• IUPAC Name: (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• SMILES: [2H]/C(=C\C1=C(OC)/C(=C/C([2H])=C2/N(CC)c3ccccc3C2(C)C)CCC1)C1=[N+](CC)c2ccccc2C1(C)C
• InChI: InChI=1S/C35H43N2O/c1-8-36-29-19-12-10-17-27(29)34(3,4)31(36)23-21-25-15-14-16-26(33(25)38-7)22-24-32-35(5,6)28-18-11-13-20-30(28)37(32)9-2/h10-13,17-24H,8-9,14-16H2,1-7H3/q+1/i23D,24D
• InChIKey: PJALITOTDPKQKK-JOZDILNBSA-N
• XLogP: 8.35
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.75
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (CID 10031643) is (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The canonical SMILES for (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is [2H]/C(=C\C1=C(OC)/C(=C/C([2H])=C2/N(CC)c3ccccc3C2(C)C)CCC1)C1=[N+](CC)c2ccccc2C1(C)C.

What is the InChIKey of (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The InChIKey is PJALITOTDPKQKK-JOZDILNBSA-N. The full InChI is InChI=1S/C35H43N2O/c1-8-36-29-19-12-10-17-27(29)34(3,4)31(36)23-21-25-15-14-16-26(33(25)38-7)22-24-32-35(5,6)28-18-11-13-20-30(28)37(32)9-2/h10-13,17-24H,8-9,14-16H2,1-7H3/q+1/i23D,24D.

What are the key properties of (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

(2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 509.75 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-1-deuterio-2-[3-[(E)-2-deuterio-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 10031643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).