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

C46H46N3O7S2+ — CID 102178246

IUPACethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
SMILESCCC(=O)c1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C46H45N3O7S2/c1-4-45(50)35-13-21-39(22-14-35)47-40-23-15-36(16-24-40)46(37-17-25-41(26-18-37)48(5-2)31-33-9-7-11-43(29-33)57(51,52)53)38-19-27-42(28-20-38)49(6-3)32-34-10-8-12-44(30-34)58(54,55)56/h7-30H,4-6,31-32H2,1-3H3,(H2,51,52,53,54,55,56)/p+1
InChIKeyDOHUQRDJUYCPQI-UHFFFAOYSA-O
MW817.02 g/mol
LogP9.14
Rot. Bonds15

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

ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (PubChem CID 102178246) has the molecular formula C46H46N3O7S2+ and a molecular weight of 817.02 g/mol. Its IUPAC name is ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
PubChem CID102178246
Molecular FormulaC46H46N3O7S2+
Molecular Weight817.02 g/mol
Exact Mass816.28
IUPAC Nameethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
SMILESCCC(=O)c1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C46H45N3O7S2/c1-4-45(50)35-13-21-39(22-14-35)47-40-23-15-36(16-24-40)46(37-17-25-41(26-18-37)48(5-2)31-33-9-7-11-43(29-33)57(51,52)53)38-19-27-42(28-20-38)49(6-3)32-34-10-8-12-44(30-34)58(54,55)56/h7-30H,4-6,31-32H2,1-3H3,(H2,51,52,53,54,55,56)/p+1
InChIKeyDOHUQRDJUYCPQI-UHFFFAOYSA-O
XLogP9.14
TPSA144.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The IUPAC name of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (CID 102178246) is ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium.
What is the SMILES notation for ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The canonical SMILES for ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is CCC(=O)c1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1.
What is the InChIKey of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The InChIKey is DOHUQRDJUYCPQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H45N3O7S2/c1-4-45(50)35-13-21-39(22-14-35)47-40-23-15-36(16-24-40)46(37-17-25-41(26-18-37)48(5-2)31-33-9-7-11-43(29-33)57(51,52)53)38-19-27-42(28-20-38)49(6-3)32-34-10-8-12-44(30-34)58(54,55)56/h7-30H,4-6,31-32H2,1-3H3,(H2,51,52,53,54,55,56)/p+1.
What are the key properties of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium has a molecular weight of 817.02 g/mol, XLogP of 9.14, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 102178246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).