[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C36H47N4O5S+ — CID 90365732

IUPAC[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC(=O)C(CCS(=O)(=O)O)NC(=O)CCCCN(C)c1ccc(/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H46N4O5S/c1-27(41)35(24-26-46(43,44)45)37-36(42)9-7-8-25-40(6)33-17-10-28(11-18-33)12-23-34(29-13-19-31(20-14-29)38(2)3)30-15-21-32(22-16-30)39(4)5/h10-23,35H,7-9,24-26H2,1-6H3,(H-,37,42,43,44,45)/p+1
InChIKeyHFAVXWOXXBXDBO-UHFFFAOYSA-O
MW647.86 g/mol
LogP5.02
Rot. Bonds15

About [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 90365732) has the molecular formula C36H47N4O5S+ and a molecular weight of 647.86 g/mol. Its IUPAC name is [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID90365732
Molecular FormulaC36H47N4O5S+
Molecular Weight647.86 g/mol
Exact Mass647.33
IUPAC Name[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC(=O)C(CCS(=O)(=O)O)NC(=O)CCCCN(C)c1ccc(/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H46N4O5S/c1-27(41)35(24-26-46(43,44)45)37-36(42)9-7-8-25-40(6)33-17-10-28(11-18-33)12-23-34(29-13-19-31(20-14-29)38(2)3)30-15-21-32(22-16-30)39(4)5/h10-23,35H,7-9,24-26H2,1-6H3,(H-,37,42,43,44,45)/p+1
InChIKeyHFAVXWOXXBXDBO-UHFFFAOYSA-O
XLogP5.02
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 59879138
[4-[(2E,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952634
[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 15400348
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate
CID 159990750
[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 58325800
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819
[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709076
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 90365732) is [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC(=O)C(CCS(=O)(=O)O)NC(=O)CCCCN(C)c1ccc(/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is HFAVXWOXXBXDBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N4O5S/c1-27(41)35(24-26-46(43,44)45)37-36(42)9-7-8-25-40(6)33-17-10-28(11-18-33)12-23-34(29-13-19-31(20-14-29)38(2)3)30-15-21-32(22-16-30)39(4)5/h10-23,35H,7-9,24-26H2,1-6H3,(H-,37,42,43,44,45)/p+1.
What are the key properties of [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 647.86 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 90365732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).