[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium

C43H50N3O3S+ — CID 58253051

About [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium

[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium (PubChem CID 58253051) has the molecular formula C43H50N3O3S+ and a molecular weight of 688.96 g/mol. Its IUPAC name is [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium
• PubChem CID: 58253051
• Molecular Formula: C43H50N3O3S+
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.36
• IUPAC Name: [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium
• SMILES: CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(C)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c(C)c1
• InChI: InChI=1S/C43H49N3O3S/c1-7-44(8-2)40-25-26-42(33(6)28-40)43(36-17-21-38(22-18-36)45(9-3)30-34-14-11-13-32(5)27-34)37-19-23-39(24-20-37)46(10-4)31-35-15-12-16-41(29-35)50(47,48)49/h11-29H,7-10,30-31H2,1-6H3/p+1
• InChIKey: WVVMBQPQSHWNDV-UHFFFAOYSA-O
• XLogP: 9.02
• TPSA: 63.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium?

The IUPAC name of [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium (CID 58253051) is [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium.

What is the SMILES notation for [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium?

The canonical SMILES for [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(C)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c(C)c1.

What is the InChIKey of [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium?

The InChIKey is WVVMBQPQSHWNDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H49N3O3S/c1-7-44(8-2)40-25-26-42(33(6)28-40)43(36-17-21-38(22-18-36)45(9-3)30-34-14-11-13-32(5)27-34)37-19-23-39(24-20-37)46(10-4)31-35-15-12-16-41(29-35)50(47,48)49/h11-29H,7-10,30-31H2,1-6H3/p+1.

What are the key properties of [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium?

[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium has a molecular weight of 688.96 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium is sourced from PubChem (CID 58253051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).