2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium

C28H33N2O14S2+ — CID 21353107

IUPAC2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium
SMILESO=C(O)CCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CCCSOOO)CCC(=O)O)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C28H32N2O14S2/c31-21-15-17(29(11-7-23(33)34)9-1-13-45-44-43-39)3-5-19(21)25-27(37)26(28(25)38)20-6-4-18(16-22(20)32)30(12-8-24(35)36)10-2-14-46(40,41)42/h3-6,15-16H,1-2,7-14H2,(H6,31,32,33,34,35,36,37,38,39,40,41,42)/p+1
InChIKeyPVKOYXAFZSQCTQ-UHFFFAOYSA-O
MW685.71 g/mol
LogP2.50
Rot. Bonds18

About 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium

2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium (PubChem CID 21353107) has the molecular formula C28H33N2O14S2+ and a molecular weight of 685.71 g/mol. Its IUPAC name is 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium
PubChem CID21353107
Molecular FormulaC28H33N2O14S2+
Molecular Weight685.71 g/mol
Exact Mass685.14
IUPAC Name2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium
SMILESO=C(O)CCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CCCSOOO)CCC(=O)O)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C28H32N2O14S2/c31-21-15-17(29(11-7-23(33)34)9-1-13-45-44-43-39)3-5-19(21)25-27(37)26(28(25)38)20-6-4-18(16-22(20)32)30(12-8-24(35)36)10-2-14-46(40,41)42/h3-6,15-16H,1-2,7-14H2,(H6,31,32,33,34,35,36,37,38,39,40,41,42)/p+1
InChIKeyPVKOYXAFZSQCTQ-UHFFFAOYSA-O
XLogP2.50
TPSA251.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 52.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium with MolForge

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Related Compounds

[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
CID 101421200
methyl 3-[4-[(3E)-3-[4-[bis(3-methoxy-3-oxopropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 71732715
ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
CID 78001449
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
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
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290
(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 6193928
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-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid
CID 140963370
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825
(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 177401248

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium?
The IUPAC name of 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium (CID 21353107) is 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium is O=C(O)CCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CCCSOOO)CCC(=O)O)C=C3O)C2=O)c(O)c1.
What is the InChIKey of 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium?
The InChIKey is PVKOYXAFZSQCTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O14S2/c31-21-15-17(29(11-7-23(33)34)9-1-13-45-44-43-39)3-5-19(21)25-27(37)26(28(25)38)20-6-4-18(16-22(20)32)30(12-8-24(35)36)10-2-14-46(40,41)42/h3-6,15-16H,1-2,7-14H2,(H6,31,32,33,34,35,36,37,38,39,40,41,42)/p+1.
What are the key properties of 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium?
2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium has a molecular weight of 685.71 g/mol, XLogP of 2.50, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium is sourced from PubChem (CID 21353107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).