5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate

C42H52ClN2O4+ — CID 140825174

IUPAC5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCOC=O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCOC=O)c2ccccc21
InChIInChI=1S/C42H52ClN2O4/c1-41(2)34-18-7-9-20-36(34)44(26-11-5-13-28-48-30-46)38(41)24-22-32-16-15-17-33(40(32)43)23-25-39-42(3,4)35-19-8-10-21-37(35)45(39)27-12-6-14-29-49-31-47/h7-10,18-25,30-31H,5-6,11-17,26-29H2,1-4H3/q+1
InChIKeySYKGUVQZHDOUTC-UHFFFAOYSA-N
MW684.34 g/mol
LogP9.59
Rot. Bonds17

About 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate

5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate (PubChem CID 140825174) has the molecular formula C42H52ClN2O4+ and a molecular weight of 684.34 g/mol. Its IUPAC name is 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate.

Molecular Properties

Compound Name5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
PubChem CID140825174
Molecular FormulaC42H52ClN2O4+
Molecular Weight684.34 g/mol
Exact Mass683.36
IUPAC Name5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCOC=O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCOC=O)c2ccccc21
InChIInChI=1S/C42H52ClN2O4/c1-41(2)34-18-7-9-20-36(34)44(26-11-5-13-28-48-30-46)38(41)24-22-32-16-15-17-33(40(32)43)23-25-39-42(3,4)35-19-8-10-21-37(35)45(39)27-12-6-14-29-49-31-47/h7-10,18-25,30-31H,5-6,11-17,26-29H2,1-4H3/q+1
InChIKeySYKGUVQZHDOUTC-UHFFFAOYSA-N
XLogP9.59
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.34
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 157091320
4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 58527229
2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
CID 162424186
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-[(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
2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
CID 163676499
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
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide
CID 59391491
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
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
potassium 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 24944054

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?
The IUPAC name of 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate (CID 140825174) is 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate.
What is the SMILES notation for 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?
The canonical SMILES for 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCOC=O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCOC=O)c2ccccc21.
What is the InChIKey of 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?
The InChIKey is SYKGUVQZHDOUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52ClN2O4/c1-41(2)34-18-7-9-20-36(34)44(26-11-5-13-28-48-30-46)38(41)24-22-32-16-15-17-33(40(32)43)23-25-39-42(3,4)35-19-8-10-21-37(35)45(39)27-12-6-14-29-49-31-47/h7-10,18-25,30-31H,5-6,11-17,26-29H2,1-4H3/q+1.
What are the key properties of 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?
5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate has a molecular weight of 684.34 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate is sourced from PubChem (CID 140825174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).