6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid

C43H53N3O3S — CID 144754054

IUPAC6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2cc(-c3ccc4c(S(=O)(=O)O)cccc4c3)c(N(CC)CC)cc2C)cc1
InChIInChI=1S/C43H53N3O3S/c1-9-44(10-2)35-21-18-32(19-22-35)43(37-25-23-36(26-30(37)7)45(11-3)12-4)39-29-40(41(27-31(39)8)46(13-5)14-6)34-20-24-38-33(28-34)16-15-17-42(38)50(47,48)49/h15-29,43H,9-14H2,1-8H3,(H,47,48,49)
InChIKeyANOQOVMMMARBRC-UHFFFAOYSA-N
MW691.98 g/mol
LogP10.09
Rot. Bonds14

About 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid

6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid (PubChem CID 144754054) has the molecular formula C43H53N3O3S and a molecular weight of 691.98 g/mol. Its IUPAC name is 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid
PubChem CID144754054
Molecular FormulaC43H53N3O3S
Molecular Weight691.98 g/mol
Exact Mass691.38
IUPAC Name6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2cc(-c3ccc4c(S(=O)(=O)O)cccc4c3)c(N(CC)CC)cc2C)cc1
InChIInChI=1S/C43H53N3O3S/c1-9-44(10-2)35-21-18-32(19-22-35)43(37-25-23-36(26-30(37)7)45(11-3)12-4)39-29-40(41(27-31(39)8)46(13-5)14-6)34-20-24-38-33(28-34)16-15-17-42(38)50(47,48)49/h15-29,43H,9-14H2,1-8H3,(H,47,48,49)
InChIKeyANOQOVMMMARBRC-UHFFFAOYSA-N
XLogP10.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.98
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid with MolForge

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Related Compounds

4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid
CID 90760054
2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
CID 59366403
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
N-[4-(diethylamino)-2-methylphenyl]naphthalene-1-sulfonamide
CID 3863600
3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
CID 66629431
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2-[[2-(diethylamino)-5-methylphenyl]-[4-(diethylamino)phenyl]methyl]-N,N-diethyl-4-methylaniline
CID 69278893

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid (CID 144754054) is 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2cc(-c3ccc4c(S(=O)(=O)O)cccc4c3)c(N(CC)CC)cc2C)cc1.
What is the InChIKey of 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid?
The InChIKey is ANOQOVMMMARBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N3O3S/c1-9-44(10-2)35-21-18-32(19-22-35)43(37-25-23-36(26-30(37)7)45(11-3)12-4)39-29-40(41(27-31(39)8)46(13-5)14-6)34-20-24-38-33(28-34)16-15-17-42(38)50(47,48)49/h15-29,43H,9-14H2,1-8H3,(H,47,48,49).
What are the key properties of 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid?
6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid has a molecular weight of 691.98 g/mol, XLogP of 10.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 144754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).