4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol

C30H35N2S+ — CID 163944143

IUPAC4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol
SMILESSCCC=CC1C[NH+]1NC1=C(C2C=CC(C3C=CC=CC3)=CC2)C=CC(c2ccccc2)C1
InChIInChI=1S/C30H34N2S/c33-20-8-7-13-28-22-32(28)31-30-21-27(24-11-5-2-6-12-24)18-19-29(30)26-16-14-25(15-17-26)23-9-3-1-4-10-23/h1-7,9,11-16,18-19,23,26-28,31,33H,8,10,17,20-22H2/p+1
InChIKeyRTPQXRHVKDNELF-UHFFFAOYSA-O
MW455.69 g/mol
LogP5.27
Rot. Bonds8

About 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol

4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol (PubChem CID 163944143) has the molecular formula C30H35N2S+ and a molecular weight of 455.69 g/mol. Its IUPAC name is 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol
PubChem CID163944143
Molecular FormulaC30H35N2S+
Molecular Weight455.69 g/mol
Exact Mass455.25
IUPAC Name4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol
SMILESSCCC=CC1C[NH+]1NC1=C(C2C=CC(C3C=CC=CC3)=CC2)C=CC(c2ccccc2)C1
InChIInChI=1S/C30H34N2S/c33-20-8-7-13-28-22-32(28)31-30-21-27(24-11-5-2-6-12-24)18-19-29(30)26-16-14-25(15-17-26)23-9-3-1-4-10-23/h1-7,9,11-16,18-19,23,26-28,31,33H,8,10,17,20-22H2/p+1
InChIKeyRTPQXRHVKDNELF-UHFFFAOYSA-O
XLogP5.27
TPSA16.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol?
The IUPAC name of 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol (CID 163944143) is 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol?
The canonical SMILES for 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol is SCCC=CC1C[NH+]1NC1=C(C2C=CC(C3C=CC=CC3)=CC2)C=CC(c2ccccc2)C1.
What is the InChIKey of 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol?
The InChIKey is RTPQXRHVKDNELF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N2S/c33-20-8-7-13-28-22-32(28)31-30-21-27(24-11-5-2-6-12-24)18-19-29(30)26-16-14-25(15-17-26)23-9-3-1-4-10-23/h1-7,9,11-16,18-19,23,26-28,31,33H,8,10,17,20-22H2/p+1.
What are the key properties of 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol?
4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol has a molecular weight of 455.69 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-phenylcyclohexa-1,3-dien-1-yl]amino]aziridin-1-ium-2-yl]but-3-ene-1-thiol is sourced from PubChem (CID 163944143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).