2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide

C43H46N3O+ — CID 171840943

About 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide

2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide (PubChem CID 171840943) has the molecular formula C43H46N3O+ and a molecular weight of 620.86 g/mol. Its IUPAC name is 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide
• PubChem CID: 171840943
• Molecular Formula: C43H46N3O+
• Molecular Weight: 620.86 g/mol
• Exact Mass: 620.36
• IUPAC Name: 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C43H46N3O/c1-42(2)37(45(7)35-23-21-31-15-8-10-17-33(31)40(35)42)25-19-29-13-12-14-30(27-29)20-26-38-43(3,4)41-34-18-11-9-16-32(34)22-24-36(41)46(38)28-39(47)44(5)6/h8-11,15-27H,12-14,28H2,1-7H3/q+1
• InChIKey: PHCGMZZVUCPJSR-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 26.56 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	9.36
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 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide (CID 171840943) is 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide?

The InChIKey is PHCGMZZVUCPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N3O/c1-42(2)37(45(7)35-23-21-31-15-8-10-17-33(31)40(35)42)25-19-29-13-12-14-30(27-29)20-26-38-43(3,4)41-34-18-11-9-16-32(34)22-24-36(41)46(38)28-39(47)44(5)6/h8-11,15-27H,12-14,28H2,1-7H3/q+1.

What are the key properties of 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide?

2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide has a molecular weight of 620.86 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 171840943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).