(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine

C32H42N3+ — CID 122534708

IUPAC(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)CCCN)C(C)(C)c2ccccc21
InChIInChI=1S/C32H42N3/c1-7-34-27-17-11-9-15-25(27)31(3,4)29(34)21-19-24(14-13-23-33)20-22-30-32(5,6)26-16-10-12-18-28(26)35(30)8-2/h9-12,15-22H,7-8,13-14,23,33H2,1-6H3/q+1
InChIKeyDPSIXNMONJYLEU-UHFFFAOYSA-N
MW468.71 g/mol
LogP7.01
Rot. Bonds8

About (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine

(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine (PubChem CID 122534708) has the molecular formula C32H42N3+ and a molecular weight of 468.71 g/mol. Its IUPAC name is (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine.

Molecular Properties

Compound Name(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
PubChem CID122534708
Molecular FormulaC32H42N3+
Molecular Weight468.71 g/mol
Exact Mass468.34
IUPAC Name(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)CCCN)C(C)(C)c2ccccc21
InChIInChI=1S/C32H42N3/c1-7-34-27-17-11-9-15-25(27)31(3,4)29(34)21-19-24(14-13-23-33)20-22-30-32(5,6)26-16-10-12-18-28(26)35(30)8-2/h9-12,15-22H,7-8,13-14,23,33H2,1-6H3/q+1
InChIKeyDPSIXNMONJYLEU-UHFFFAOYSA-N
XLogP7.01
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
CID 159286039
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
CID 76810355
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium
CID 59875182
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
CID 171129631
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride
CID 159045501
(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
CID 176779961

Frequently Asked Questions

What is the IUPAC name of (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine?
The IUPAC name of (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine (CID 122534708) is (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine.
What is the SMILES notation for (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine?
The canonical SMILES for (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine is CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)CCCN)C(C)(C)c2ccccc21.
What is the InChIKey of (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine?
The InChIKey is DPSIXNMONJYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N3/c1-7-34-27-17-11-9-15-25(27)31(3,4)29(34)21-19-24(14-13-23-33)20-22-30-32(5,6)26-16-10-12-18-28(26)35(30)8-2/h9-12,15-22H,7-8,13-14,23,33H2,1-6H3/q+1.
What are the key properties of (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine?
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine has a molecular weight of 468.71 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine is sourced from PubChem (CID 122534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).