N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide

C41H54N3O+ — CID 164936691

IUPACN-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2N(C)C(=O)C(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C41H54N3O/c1-10-27-43-34-21-14-12-19-32(34)40(5,6)36(43)25-23-30-17-16-18-31(38(30)42(9)39(45)29(3)4)24-26-37-41(7,8)33-20-13-15-22-35(33)44(37)28-11-2/h12-15,19-26,29H,10-11,16-18,27-28H2,1-9H3/q+1
InChIKeyKRLVWFHADNFSCS-UHFFFAOYSA-N
MW604.90 g/mol
LogP9.60
Rot. Bonds9

About N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide

N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide (PubChem CID 164936691) has the molecular formula C41H54N3O+ and a molecular weight of 604.90 g/mol. Its IUPAC name is N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
PubChem CID164936691
Molecular FormulaC41H54N3O+
Molecular Weight604.90 g/mol
Exact Mass604.43
IUPAC NameN-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2N(C)C(=O)C(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C41H54N3O/c1-10-27-43-34-21-14-12-19-32(34)40(5,6)36(43)25-23-30-17-16-18-31(38(30)42(9)39(45)29(3)4)24-26-37-41(7,8)33-20-13-15-22-35(33)44(37)28-11-2/h12-15,19-26,29H,10-11,16-18,27-28H2,1-9H3/q+1
InChIKeyKRLVWFHADNFSCS-UHFFFAOYSA-N
XLogP9.60
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide with MolForge

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Related Compounds

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
3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]propan-1-ol
CID 157205131
N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride
CID 159476453
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
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-N-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-methyl-λ3-iodanyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-amine
CID 177360645
2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
CID 54480213
tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide
CID 51035240
N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide
CID 118058494
4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
CID 73295895
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

Frequently Asked Questions

What is the IUPAC name of N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide?
The IUPAC name of N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide (CID 164936691) is N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2N(C)C(=O)C(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide?
The InChIKey is KRLVWFHADNFSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N3O/c1-10-27-43-34-21-14-12-19-32(34)40(5,6)36(43)25-23-30-17-16-18-31(38(30)42(9)39(45)29(3)4)24-26-37-41(7,8)33-20-13-15-22-35(33)44(37)28-11-2/h12-15,19-26,29H,10-11,16-18,27-28H2,1-9H3/q+1.
What are the key properties of N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide?
N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide has a molecular weight of 604.90 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 164936691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).