bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid

C76H86N6O7S2 — CID 170854156

IUPACbis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/2C33H39N3.C10H8O7S2/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h2*11-24H,6-10H2,1-5H3;1-5,11H,(H,12,13,14)(H,15,16,17)/b2*34-32+;
InChIKeyIZHWQVASABOCMH-CVLOTWGZSA-N
MW1259.69 g/mol
LogP16.47
Rot. Bonds20

About bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid

bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 170854156) has the molecular formula C76H86N6O7S2 and a molecular weight of 1259.69 g/mol. Its IUPAC name is bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namebis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID170854156
Molecular FormulaC76H86N6O7S2
Molecular Weight1259.69 g/mol
Exact Mass1258.60
IUPAC Namebis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/2C33H39N3.C10H8O7S2/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h2*11-24H,6-10H2,1-5H3;1-5,11H,(H,12,13,14)(H,15,16,17)/b2*34-32+;
InChIKeyIZHWQVASABOCMH-CVLOTWGZSA-N
XLogP16.47
TPSA166.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.69
LogP ≤ 516.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid (CID 170854156) is bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid is CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is IZHWQVASABOCMH-CVLOTWGZSA-N. The full InChI is InChI=1S/2C33H39N3.C10H8O7S2/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h2*11-24H,6-10H2,1-5H3;1-5,11H,(H,12,13,14)(H,15,16,17)/b2*34-32+;.
What are the key properties of bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid?
bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1259.69 g/mol, XLogP of 16.47, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 170854156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).