3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium

C28H37N4O4+ — CID 142298232

IUPAC3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILESCC(=O)NCCCN(C)c1ccc(C2=C(O)[C@@H](C3C=CC(=[N+](C)CCCNC(C)=O)C=C3)C2=O)cc1
InChIInChI=1S/C28H36N4O4/c1-19(33)29-15-5-17-31(3)23-11-7-21(8-12-23)25-27(35)26(28(25)36)22-9-13-24(14-10-22)32(4)18-6-16-30-20(2)34/h7-14,21,25H,5-6,15-18H2,1-4H3,(H2-,29,30,33,34,35,36)/p+1/b31-23-
InChIKeyJDIDAPWDPSMBNA-SXBRIOAWSA-O
MW493.63 g/mol
LogP2.47
Rot. Bonds11

About 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium

3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium (PubChem CID 142298232) has the molecular formula C28H37N4O4+ and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

Molecular Properties

Compound Name3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium
PubChem CID142298232
Molecular FormulaC28H37N4O4+
Molecular Weight493.63 g/mol
Exact Mass493.28
IUPAC Name3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILESCC(=O)NCCCN(C)c1ccc(C2=C(O)[C@@H](C3C=CC(=[N+](C)CCCNC(C)=O)C=C3)C2=O)cc1
InChIInChI=1S/C28H36N4O4/c1-19(33)29-15-5-17-31(3)23-11-7-21(8-12-23)25-27(35)26(28(25)36)22-9-13-24(14-10-22)32(4)18-6-16-30-20(2)34/h7-14,21,25H,5-6,15-18H2,1-4H3,(H2-,29,30,33,34,35,36)/p+1/b31-23-
InChIKeyJDIDAPWDPSMBNA-SXBRIOAWSA-O
XLogP2.47
TPSA101.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[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
3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one
CID 100916190
N-[3-(3-chloro-N-methylanilino)propyl]acetamide
CID 154166795
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
2-(4-acetamidophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 40689481
2-(4-acetylpiperazin-1-yl)-N-[3-(N-methylanilino)propyl]acetamide
CID 25344786
N-[3-[methyl-(6-methylsulfanylpyridazin-3-yl)amino]propyl]acetamide
CID 133303912
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
N-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]propyl]acetamide
CID 133372919
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
[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
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The IUPAC name of 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium (CID 142298232) is 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium.
What is the SMILES notation for 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The canonical SMILES for 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium is CC(=O)NCCCN(C)c1ccc(C2=C(O)[C@@H](C3C=CC(=[N+](C)CCCNC(C)=O)C=C3)C2=O)cc1.
What is the InChIKey of 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The InChIKey is JDIDAPWDPSMBNA-SXBRIOAWSA-O. The full InChI is InChI=1S/C28H36N4O4/c1-19(33)29-15-5-17-31(3)23-11-7-21(8-12-23)25-27(35)26(28(25)36)22-9-13-24(14-10-22)32(4)18-6-16-30-20(2)34/h7-14,21,25H,5-6,15-18H2,1-4H3,(H2-,29,30,33,34,35,36)/p+1/b31-23-.
What are the key properties of 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium has a molecular weight of 493.63 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 142298232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).