N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide

C51H66N5O2+ — CID 160523115

IUPACN-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide
SMILESCCCCC[N+]1=C(/C=C/C2=C(Nc3ccc(NC(=O)CN4CCOCC4)cc3)/C(=C/C=C3/N(CCCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C51H65N5O2/c1-7-9-15-32-56-45-22-14-12-20-43(45)51(5,6)47(56)30-24-39-18-16-17-38(23-29-46-50(3,4)42-19-11-13-21-44(42)55(46)31-10-8-2)49(39)53-41-27-25-40(26-28-41)52-48(57)37-54-33-35-58-36-34-54/h11-14,19-30H,7-10,15-18,31-37H2,1-6H3,(H,52,57)/p+1/b38-23+,46-29+
InChIKeyNRONGMXDXURXDG-RFODMGMSSA-O
MW781.12 g/mol
LogP11.04
Rot. Bonds15

About N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide

N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 160523115) has the molecular formula C51H66N5O2+ and a molecular weight of 781.12 g/mol. Its IUPAC name is N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide
PubChem CID160523115
Molecular FormulaC51H66N5O2+
Molecular Weight781.12 g/mol
Exact Mass780.52
IUPAC NameN-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide
SMILESCCCCC[N+]1=C(/C=C/C2=C(Nc3ccc(NC(=O)CN4CCOCC4)cc3)/C(=C/C=C3/N(CCCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C51H65N5O2/c1-7-9-15-32-56-45-22-14-12-20-43(45)51(5,6)47(56)30-24-39-18-16-17-38(23-29-46-50(3,4)42-19-11-13-21-44(42)55(46)31-10-8-2)49(39)53-41-27-25-40(26-28-41)52-48(57)37-54-33-35-58-36-34-54/h11-14,19-30H,7-10,15-18,31-37H2,1-6H3,(H,52,57)/p+1/b38-23+,46-29+
InChIKeyNRONGMXDXURXDG-RFODMGMSSA-O
XLogP11.04
TPSA59.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.12
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 118520201
3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534681
trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 155653769
6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
CID 160932542
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
CID 59070820
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 126665405
sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 160904636
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide (CID 160523115) is N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide is CCCCC[N+]1=C(/C=C/C2=C(Nc3ccc(NC(=O)CN4CCOCC4)cc3)/C(=C/C=C3/N(CCCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.
What is the InChIKey of N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is NRONGMXDXURXDG-RFODMGMSSA-O. The full InChI is InChI=1S/C51H65N5O2/c1-7-9-15-32-56-45-22-14-12-20-43(45)51(5,6)47(56)30-24-39-18-16-17-38(23-29-46-50(3,4)42-19-11-13-21-44(42)55(46)31-10-8-2)49(39)53-41-27-25-40(26-28-41)52-48(57)37-54-33-35-58-36-34-54/h11-14,19-30H,7-10,15-18,31-37H2,1-6H3,(H,52,57)/p+1/b38-23+,46-29+.
What are the key properties of N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 781.12 g/mol, XLogP of 11.04, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]amino]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 160523115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).