butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium

C33H45N2O7S+ — CID 158041117

IUPACbutyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1
InChIInChI=1S/C33H44N2O7S/c1-4-7-20-34(22-9-11-29(36)42-6-3)27-16-12-25(13-17-27)30-32(37)31(33(30)38)26-14-18-28(19-15-26)35(21-8-5-2)23-10-24-43(39,40)41/h12-19H,4-11,20-24H2,1-3H3,(H-,37,38,39,40,41)/p+1
InChIKeyIVQBBZRCWUCYON-UHFFFAOYSA-O
MW613.80 g/mol
LogP5.44
Rot. Bonds17

About butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium

butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium (PubChem CID 158041117) has the molecular formula C33H45N2O7S+ and a molecular weight of 613.80 g/mol. Its IUPAC name is butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium.

Molecular Properties

Compound Namebutyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
PubChem CID158041117
Molecular FormulaC33H45N2O7S+
Molecular Weight613.80 g/mol
Exact Mass613.29
IUPAC Namebutyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1
InChIInChI=1S/C33H44N2O7S/c1-4-7-20-34(22-9-11-29(36)42-6-3)27-16-12-25(13-17-27)30-32(37)31(33(30)38)26-14-18-28(19-15-26)35(21-8-5-2)23-10-24-43(39,40)41/h12-19H,4-11,20-24H2,1-3H3,(H-,37,38,39,40,41)/p+1
InChIKeyIVQBBZRCWUCYON-UHFFFAOYSA-O
XLogP5.44
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 55.44
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
CID 157053237
[4-[3-[4-[bis(4-ethoxy-4-oxobutyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-bis(4-ethoxy-4-oxobutyl)azanium
CID 89016802
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
CID 102139432
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
CID 59538803
2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 154595452
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]-methylazanium
CID 134940015
[4-(aminomethyl)phenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride
CID 158041116
dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 146301706
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
CID 129061799

Frequently Asked Questions

What is the IUPAC name of butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium?
The IUPAC name of butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium (CID 158041117) is butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium.
What is the SMILES notation for butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium?
The canonical SMILES for butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium is CCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1.
What is the InChIKey of butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium?
The InChIKey is IVQBBZRCWUCYON-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N2O7S/c1-4-7-20-34(22-9-11-29(36)42-6-3)27-16-12-25(13-17-27)30-32(37)31(33(30)38)26-14-18-28(19-15-26)35(21-8-5-2)23-10-24-43(39,40)41/h12-19H,4-11,20-24H2,1-3H3,(H-,37,38,39,40,41)/p+1.
What are the key properties of butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium?
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium has a molecular weight of 613.80 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium is sourced from PubChem (CID 158041117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).