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

C38H39N2O10S3+ — CID 59966782

IUPACethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C38H38N2O10S3/c1-4-39(24-27-8-6-10-33(21-27)51(42,43)44)30-14-12-29(13-15-30)38(36-19-17-32(41)23-37(36)53(48,49)50)35-18-16-31(20-26(35)3)40(5-2)25-28-9-7-11-34(22-28)52(45,46)47/h6-23H,4-5,24-25H2,1-3H3,(H3,42,43,44,45,46,47,48,49,50)/p+1
InChIKeyWIAMVOVMVFTYPY-UHFFFAOYSA-O
MW779.94 g/mol
LogP6.07
Rot. Bonds12

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

ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (PubChem CID 59966782) has the molecular formula C38H39N2O10S3+ and a molecular weight of 779.94 g/mol. Its IUPAC name is ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
PubChem CID59966782
Molecular FormulaC38H39N2O10S3+
Molecular Weight779.94 g/mol
Exact Mass779.18
IUPAC Nameethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C38H38N2O10S3/c1-4-39(24-27-8-6-10-33(21-27)51(42,43)44)30-14-12-29(13-15-30)38(36-19-17-32(41)23-37(36)53(48,49)50)35-18-16-31(20-26(35)3)40(5-2)25-28-9-7-11-34(22-28)52(45,46)47/h6-23H,4-5,24-25H2,1-3H3,(H3,42,43,44,45,46,47,48,49,50)/p+1
InChIKeyWIAMVOVMVFTYPY-UHFFFAOYSA-O
XLogP6.07
TPSA189.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The IUPAC name of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (CID 59966782) is ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)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]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The canonical SMILES for ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)c(C)c1.
What is the InChIKey of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
The InChIKey is WIAMVOVMVFTYPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H38N2O10S3/c1-4-39(24-27-8-6-10-33(21-27)51(42,43)44)30-14-12-29(13-15-30)38(36-19-17-32(41)23-37(36)53(48,49)50)35-18-16-31(20-26(35)3)40(5-2)25-28-9-7-11-34(22-28)52(45,46)47/h6-23H,4-5,24-25H2,1-3H3,(H3,42,43,44,45,46,47,48,49,50)/p+1.
What are the key properties of ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium has a molecular weight of 779.94 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 59966782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).