2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate

C63H88ClN4O9Si2+ — CID 58085230

IUPAC2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate
SMILESCCC[Si](CCCNC(=O)OCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC
InChIInChI=1S/C63H87ClN4O9Si2/c1-11-44-78(73-12-2,74-13-3)45-22-38-65-60(69)71-42-40-67-53-34-30-47-24-17-19-28-51(47)57(53)62(7,8)55(67)36-32-49-26-21-27-50(59(49)64)33-37-56-63(9,10)58-52-29-20-18-25-48(52)31-35-54(58)68(56)41-43-72-61(70)66-39-23-46-79(75-14-4,76-15-5)77-16-6/h17-20,24-25,28-37H,11-16,21-23,26-27,38-46H2,1-10H3,(H-,65,66,69,70)/p+1
InChIKeyHSMRXASJQHYIFS-UHFFFAOYSA-O
MW1137.04 g/mol
LogP14.42
Rot. Bonds29

About 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate

2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate (PubChem CID 58085230) has the molecular formula C63H88ClN4O9Si2+ and a molecular weight of 1137.04 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate.

Molecular Properties

Compound Name2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate
PubChem CID58085230
Molecular FormulaC63H88ClN4O9Si2+
Molecular Weight1137.04 g/mol
Exact Mass1135.58
IUPAC Name2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate
SMILESCCC[Si](CCCNC(=O)OCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC
InChIInChI=1S/C63H87ClN4O9Si2/c1-11-44-78(73-12-2,74-13-3)45-22-38-65-60(69)71-42-40-67-53-34-30-47-24-17-19-28-51(47)57(53)62(7,8)55(67)36-32-49-26-21-27-50(59(49)64)33-37-56-63(9,10)58-52-29-20-18-25-48(52)31-35-54(58)68(56)41-43-72-61(70)66-39-23-46-79(75-14-4,76-15-5)77-16-6/h17-20,24-25,28-37H,11-16,21-23,26-27,38-46H2,1-10H3,(H-,65,66,69,70)/p+1
InChIKeyHSMRXASJQHYIFS-UHFFFAOYSA-O
XLogP14.42
TPSA129.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.04
LogP ≤ 514.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate
CID 54398160
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate
CID 159630684
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
CID 10101593
3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine;bromide;dihydrobromide
CID 156593940
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 23517426
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 15883935
2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate
CID 54294234
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 129045963
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
CID 59103386
CID 136611321
CID 136611321

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate?
The IUPAC name of 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate (CID 58085230) is 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate.
What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate?
The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate is CCC[Si](CCCNC(=O)OCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC.
What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate?
The InChIKey is HSMRXASJQHYIFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H87ClN4O9Si2/c1-11-44-78(73-12-2,74-13-3)45-22-38-65-60(69)71-42-40-67-53-34-30-47-24-17-19-28-51(47)57(53)62(7,8)55(67)36-32-49-26-21-27-50(59(49)64)33-37-56-63(9,10)58-52-29-20-18-25-48(52)31-35-54(58)68(56)41-43-72-61(70)66-39-23-46-79(75-14-4,76-15-5)77-16-6/h17-20,24-25,28-37H,11-16,21-23,26-27,38-46H2,1-10H3,(H-,65,66,69,70)/p+1.
What are the key properties of 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate?
2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate has a molecular weight of 1137.04 g/mol, XLogP of 14.42, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[3-[diethoxy(propyl)silyl]propyl]carbamate is sourced from PubChem (CID 58085230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).