dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C27H24NS+ — CID 59940292

IUPACdimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC[N+](C)=C1C=CC(=C/C=C/C=C2/C=C(c3ccccc3)Sc3ccccc32)C=C1
InChIInChI=1S/C27H24NS/c1-28(2)24-18-16-21(17-19-24)10-6-7-13-23-20-27(22-11-4-3-5-12-22)29-26-15-9-8-14-25(23)26/h3-20H,1-2H3/q+1/b7-6+,23-13-
InChIKeyOSXKQWGOEOIWOE-XBUIEZCJSA-N
MW394.56 g/mol
LogP6.54
Rot. Bonds3

About dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 59940292) has the molecular formula C27H24NS+ and a molecular weight of 394.56 g/mol. Its IUPAC name is dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID59940292
Molecular FormulaC27H24NS+
Molecular Weight394.56 g/mol
Exact Mass394.16
IUPAC Namedimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC[N+](C)=C1C=CC(=C/C=C/C=C2/C=C(c3ccccc3)Sc3ccccc32)C=C1
InChIInChI=1S/C27H24NS/c1-28(2)24-18-16-21(17-19-24)10-6-7-13-23-20-27(22-11-4-3-5-12-22)29-26-15-9-8-14-25(23)26/h3-20H,1-2H3/q+1/b7-6+,23-13-
InChIKeyOSXKQWGOEOIWOE-XBUIEZCJSA-N
XLogP6.54
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 59940292) is dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium is C[N+](C)=C1C=CC(=C/C=C/C=C2/C=C(c3ccccc3)Sc3ccccc32)C=C1.
What is the InChIKey of dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is OSXKQWGOEOIWOE-XBUIEZCJSA-N. The full InChI is InChI=1S/C27H24NS/c1-28(2)24-18-16-21(17-19-24)10-6-7-13-23-20-27(22-11-4-3-5-12-22)29-26-15-9-8-14-25(23)26/h3-20H,1-2H3/q+1/b7-6+,23-13-.
What are the key properties of dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 394.56 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 59940292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).