3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate

C34H44N3S+ — CID 135161652

IUPAC3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate
SMILESCN1/C(=C/C(C)(C)/C=C/C(C)(C)C2=[N+](CCCSC#N)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C34H44N3S/c1-31(2,23-29-33(5,6)25-15-10-12-17-27(25)36(29)9)19-20-32(3,4)30-34(7,8)26-16-11-13-18-28(26)37(30)21-14-22-38-24-35/h10-13,15-20,23H,14,21-22H2,1-9H3/q+1/b20-19+,29-23+
InChIKeyKEZGTLNHUZXJDK-MFDGESEISA-N
MW526.81 g/mol
LogP8.59
Rot. Bonds8

About 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate

3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate (PubChem CID 135161652) has the molecular formula C34H44N3S+ and a molecular weight of 526.81 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate
PubChem CID135161652
Molecular FormulaC34H44N3S+
Molecular Weight526.81 g/mol
Exact Mass526.33
IUPAC Name3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate
SMILESCN1/C(=C/C(C)(C)/C=C/C(C)(C)C2=[N+](CCCSC#N)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C34H44N3S/c1-31(2,23-29-33(5,6)25-15-10-12-17-27(25)36(29)9)19-20-32(3,4)30-34(7,8)26-16-11-13-18-28(26)37(30)21-14-22-38-24-35/h10-13,15-20,23H,14,21-22H2,1-9H3/q+1/b20-19+,29-23+
InChIKeyKEZGTLNHUZXJDK-MFDGESEISA-N
XLogP8.59
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole
CID 143750313
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463
5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile
CID 100925817
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
CID 14170385
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 66572098
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
CID 139242461
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate?
The IUPAC name of 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate (CID 135161652) is 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate.
What is the SMILES notation for 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate?
The canonical SMILES for 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate is CN1/C(=C/C(C)(C)/C=C/C(C)(C)C2=[N+](CCCSC#N)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate?
The InChIKey is KEZGTLNHUZXJDK-MFDGESEISA-N. The full InChI is InChI=1S/C34H44N3S/c1-31(2,23-29-33(5,6)25-15-10-12-17-27(25)36(29)9)19-20-32(3,4)30-34(7,8)26-16-11-13-18-28(26)37(30)21-14-22-38-24-35/h10-13,15-20,23H,14,21-22H2,1-9H3/q+1/b20-19+,29-23+.
What are the key properties of 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate?
3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate has a molecular weight of 526.81 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-[(E,6E)-2,5,5-trimethyl-6-(1,3,3-trimethylindol-2-ylidene)hex-3-en-2-yl]indol-1-ium-1-yl]propyl thiocyanate is sourced from PubChem (CID 135161652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).