sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid

C42H46N4NaO6S2+ — CID 54607511

IUPACsodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(C(C#N)(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na+]
InChIInChI=1S/C42H46N4O6S2.Na/c1-5-44(6-2)37-21-15-34(16-22-37)42(31-43,35-17-23-38(24-18-35)45(7-3)29-32-11-9-13-40(27-32)53(47,48)49)36-19-25-39(26-20-36)46(8-4)30-33-12-10-14-41(28-33)54(50,51)52;/h9-28H,5-8,29-30H2,1-4H3,(H,47,48,49)(H,50,51,52);/q;+1
InChIKeyDQHWHKQUBXCZHQ-UHFFFAOYSA-N
MW789.98 g/mol
LogP4.94
Rot. Bonds16

About sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid

sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid (PubChem CID 54607511) has the molecular formula C42H46N4NaO6S2+ and a molecular weight of 789.98 g/mol. Its IUPAC name is sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
PubChem CID54607511
Molecular FormulaC42H46N4NaO6S2+
Molecular Weight789.98 g/mol
Exact Mass789.28
IUPAC Namesodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(C(C#N)(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na+]
InChIInChI=1S/C42H46N4O6S2.Na/c1-5-44(6-2)37-21-15-34(16-22-37)42(31-43,35-17-23-38(24-18-35)45(7-3)29-32-11-9-13-40(27-32)53(47,48)49)36-19-25-39(26-20-36)46(8-4)30-33-12-10-14-41(28-33)54(50,51)52;/h9-28H,5-8,29-30H2,1-4H3,(H,47,48,49)(H,50,51,52);/q;+1
InChIKeyDQHWHKQUBXCZHQ-UHFFFAOYSA-N
XLogP4.94
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

FD&C Blue No. 1
CID 19700
C.I. Acid Green 3
CID 20803
C.I. Acid Blue 9
CID 17559
Light green SF yellowish
CID 21223
Benzyl Violet 4B
CID 5284479
Acid Blue 9
CID 17560
Acid Violet 49
CID 131849478
FD&C Blue 1
CID 54601732
Brillant blue
CID 123671
benzenemethanaminium, n-ethyl-n-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt
CID 452941
3-[[Ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
CID 73226
FD and C Green No. 2
CID 21224

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The IUPAC name of sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid (CID 54607511) is sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid.
What is the SMILES notation for sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The canonical SMILES for sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid is CCN(CC)c1ccc(C(C#N)(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na+].
What is the InChIKey of sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The InChIKey is DQHWHKQUBXCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O6S2.Na/c1-5-44(6-2)37-21-15-34(16-22-37)42(31-43,35-17-23-38(24-18-35)45(7-3)29-32-11-9-13-40(27-32)53(47,48)49)36-19-25-39(26-20-36)46(8-4)30-33-12-10-14-41(28-33)54(50,51)52;/h9-28H,5-8,29-30H2,1-4H3,(H,47,48,49)(H,50,51,52);/q;+1.
What are the key properties of sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid has a molecular weight of 789.98 g/mol, XLogP of 4.94, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid is sourced from PubChem (CID 54607511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).