dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C42H51N4+ — CID 54173125

About dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 54173125) has the molecular formula C42H51N4+ and a molecular weight of 611.90 g/mol. Its IUPAC name is dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 54173125
• Molecular Formula: C42H51N4+
• Molecular Weight: 611.90 g/mol
• Exact Mass: 611.41
• IUPAC Name: dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CC(/C=C(C)/C=C(\C)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1)=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C42H51N4/c1-30(28-31(2)41(33-12-20-37(21-13-33)43(4)5)34-14-22-38(23-15-34)44(6)7)29-32(3)42(35-16-24-39(25-17-35)45(8)9)36-18-26-40(27-19-36)46(10)11/h12-29H,1-11H3/q+1
• InChIKey: OWKJBXLCUMIING-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 12.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.90
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 54173125) is dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CC(/C=C(C)/C=C(\C)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1)=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.

What is the InChIKey of dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is OWKJBXLCUMIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N4/c1-30(28-31(2)41(33-12-20-37(21-13-33)43(4)5)34-14-22-38(23-15-34)44(6)7)29-32(3)42(35-16-24-39(25-17-35)45(8)9)36-18-26-40(27-19-36)46(10)11/h12-29H,1-11H3/q+1.

What are the key properties of dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 611.90 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 54173125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).