1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium

C32H42NS+ — CID 23558461

IUPAC1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium
SMILESCC(C)(C)C1=CC(=C/C=C/C=C/C=C/C=C2C=CC(=[N+]3CCCCC3)C=C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H42NS/c1-31(2,3)29-24-27(25-30(34-29)32(4,5)6)17-13-10-8-7-9-12-16-26-18-20-28(21-19-26)33-22-14-11-15-23-33/h7-10,12-13,16-21,24-25H,11,14-15,22-23H2,1-6H3/q+1/b8-7+,12-9+,13-10+
InChIKeyZNIGSHWMKHCAIO-AHHMXTSASA-N
MW472.76 g/mol
LogP8.88
Rot. Bonds4

About 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium

1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium (PubChem CID 23558461) has the molecular formula C32H42NS+ and a molecular weight of 472.76 g/mol. Its IUPAC name is 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium.

Molecular Properties

Compound Name1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium
PubChem CID23558461
Molecular FormulaC32H42NS+
Molecular Weight472.76 g/mol
Exact Mass472.30
IUPAC Name1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium
SMILESCC(C)(C)C1=CC(=C/C=C/C=C/C=C/C=C2C=CC(=[N+]3CCCCC3)C=C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H42NS/c1-31(2,3)29-24-27(25-30(34-29)32(4,5)6)17-13-10-8-7-9-12-16-26-18-20-28(21-19-26)33-22-14-11-15-23-33/h7-10,12-13,16-21,24-25H,11,14-15,22-23H2,1-6H3/q+1/b8-7+,12-9+,13-10+
InChIKeyZNIGSHWMKHCAIO-AHHMXTSASA-N
XLogP8.88
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium?
The IUPAC name of 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium (CID 23558461) is 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium.
What is the SMILES notation for 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium?
The canonical SMILES for 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium is CC(C)(C)C1=CC(=C/C=C/C=C/C=C/C=C2C=CC(=[N+]3CCCCC3)C=C2)C=C(C(C)(C)C)S1.
What is the InChIKey of 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium?
The InChIKey is ZNIGSHWMKHCAIO-AHHMXTSASA-N. The full InChI is InChI=1S/C32H42NS/c1-31(2,3)29-24-27(25-30(34-29)32(4,5)6)17-13-10-8-7-9-12-16-26-18-20-28(21-19-26)33-22-14-11-15-23-33/h7-10,12-13,16-21,24-25H,11,14-15,22-23H2,1-6H3/q+1/b8-7+,12-9+,13-10+.
What are the key properties of 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium?
1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium has a molecular weight of 472.76 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,4E,6E)-8-(2,6-ditert-butylthiopyran-4-ylidene)octa-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]piperidin-1-ium is sourced from PubChem (CID 23558461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).