[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane

C55H90Cl2N3+ — CID 143968220

IUPAC[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane
SMILESCC.CC.CCCCCCCCCCC(C)(C/C=C/C(C#N)=C/C=C1/N(CCC)c2ccc(C)cc2C1(C)CCCCCCCCCC)c1cc(Cl)c(Cl)cc1[NH2+]CCC
InChIInChI=1S/C51H77Cl2N3.2C2H6/c1-8-12-14-16-18-20-22-24-32-50(6,43-38-45(52)46(53)39-47(43)55-35-10-3)33-26-27-42(40-54)29-31-49-51(7,34-25-23-21-19-17-15-13-9-2)44-37-41(5)28-30-48(44)56(49)36-11-4;2*1-2/h26-31,37-39,55H,8-25,32-36H2,1-7H3;2*1-2H3/p+1/b27-26+,42-29-,49-31+;;
InChIKeyMFXCMJJNLXDMET-SPMCQZBLSA-O
MW864.25 g/mol
LogP17.75
Rot. Bonds28

About [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane

[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane (PubChem CID 143968220) has the molecular formula C55H90Cl2N3+ and a molecular weight of 864.25 g/mol. Its IUPAC name is [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane.

Molecular Properties

Compound Name[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane
PubChem CID143968220
Molecular FormulaC55H90Cl2N3+
Molecular Weight864.25 g/mol
Exact Mass862.65
IUPAC Name[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane
SMILESCC.CC.CCCCCCCCCCC(C)(C/C=C/C(C#N)=C/C=C1/N(CCC)c2ccc(C)cc2C1(C)CCCCCCCCCC)c1cc(Cl)c(Cl)cc1[NH2+]CCC
InChIInChI=1S/C51H77Cl2N3.2C2H6/c1-8-12-14-16-18-20-22-24-32-50(6,43-38-45(52)46(53)39-47(43)55-35-10-3)33-26-27-42(40-54)29-31-49-51(7,34-25-23-21-19-17-15-13-9-2)44-37-41(5)28-30-48(44)56(49)36-11-4;2*1-2/h26-31,37-39,55H,8-25,32-36H2,1-7H3;2*1-2H3/p+1/b27-26+,42-29-,49-31+;;
InChIKeyMFXCMJJNLXDMET-SPMCQZBLSA-O
XLogP17.75
TPSA43.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.25
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane with MolForge

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Related Compounds

3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
CID 58321783
3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid
CID 143968327
3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid
CID 143968274
6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide
CID 161197570
3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-hydroxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methylindol-1-yl]propanoic acid;formaldehyde
CID 123619202
3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid
CID 143968215
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460
9-hexyl-2,7,9-trimethylfluorene
CID 123978298
3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid
CID 143968333
3-[2-[(1E,3Z,5Z)-3-cyano-5-[1-(2-formyloxyethyl)-3-hexadecyl-3-methylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 140569942
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,5-dimethyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122697
3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid
CID 158554080

Frequently Asked Questions

What is the IUPAC name of [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane?
The IUPAC name of [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane (CID 143968220) is [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane.
What is the SMILES notation for [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane?
The canonical SMILES for [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane is CC.CC.CCCCCCCCCCC(C)(C/C=C/C(C#N)=C/C=C1/N(CCC)c2ccc(C)cc2C1(C)CCCCCCCCCC)c1cc(Cl)c(Cl)cc1[NH2+]CCC.
What is the InChIKey of [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane?
The InChIKey is MFXCMJJNLXDMET-SPMCQZBLSA-O. The full InChI is InChI=1S/C51H77Cl2N3.2C2H6/c1-8-12-14-16-18-20-22-24-32-50(6,43-38-45(52)46(53)39-47(43)55-35-10-3)33-26-27-42(40-54)29-31-49-51(7,34-25-23-21-19-17-15-13-9-2)44-37-41(5)28-30-48(44)56(49)36-11-4;2*1-2/h26-31,37-39,55H,8-25,32-36H2,1-7H3;2*1-2H3/p+1/b27-26+,42-29-,49-31+;;.
What are the key properties of [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane?
[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane has a molecular weight of 864.25 g/mol, XLogP of 17.75, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane is sourced from PubChem (CID 143968220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).