3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride

C47H68ClN3O9 — CID 86276385

IUPAC3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C47H67N3O9.ClH/c1-46(2)38-16-11-13-18-40(38)49(5)42(46)20-8-6-9-21-43-47(3,4)39-17-12-14-19-41(39)50(43)25-15-7-10-22-44(51)48-24-27-55-29-31-57-33-35-59-37-36-58-34-32-56-30-28-54-26-23-45(52)53;/h6,8-9,11-14,16-21H,7,10,15,22-37H2,1-5H3,(H-,48,51,52,53);1H
InChIKeyRKXHCQAKWSZSPM-UHFFFAOYSA-N
MW854.53 g/mol
LogP3.74
Rot. Bonds30

About 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride

3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride (PubChem CID 86276385) has the molecular formula C47H68ClN3O9 and a molecular weight of 854.53 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
PubChem CID86276385
Molecular FormulaC47H68ClN3O9
Molecular Weight854.53 g/mol
Exact Mass853.46
IUPAC Name3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
SMILESC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C47H67N3O9.ClH/c1-46(2)38-16-11-13-18-40(38)49(5)42(46)20-8-6-9-21-43-47(3,4)39-17-12-14-19-41(39)50(43)25-15-7-10-22-44(51)48-24-27-55-29-31-57-33-35-59-37-36-58-34-32-56-30-28-54-26-23-45(52)53;/h6,8-9,11-14,16-21H,7,10,15,22-37H2,1-5H3,(H-,48,51,52,53);1H
InChIKeyRKXHCQAKWSZSPM-UHFFFAOYSA-N
XLogP3.74
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride with MolForge

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Related Compounds

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]hexanamide
CID 140897362
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride
CID 86276381
tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride
CID 86276379
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 155489800
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
CID 174076524
6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride
CID 167994917
N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 178184395
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 71581548
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450326
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide
CID 159889762

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride (CID 86276385) is 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The InChIKey is RKXHCQAKWSZSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N3O9.ClH/c1-46(2)38-16-11-13-18-40(38)49(5)42(46)20-8-6-9-21-43-47(3,4)39-17-12-14-19-41(39)50(43)25-15-7-10-22-44(51)48-24-27-55-29-31-57-33-35-59-37-36-58-34-32-56-30-28-54-26-23-45(52)53;/h6,8-9,11-14,16-21H,7,10,15,22-37H2,1-5H3,(H-,48,51,52,53);1H.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride has a molecular weight of 854.53 g/mol, XLogP of 3.74, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride is sourced from PubChem (CID 86276385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).