2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide

C30H29BrN2O2S — CID 46840249

About 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide

2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide (PubChem CID 46840249) has the molecular formula C30H29BrN2O2S and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide
• PubChem CID: 46840249
• Molecular Formula: C30H29BrN2O2S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 560.11
• IUPAC Name: 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide
• SMILES: O=C(O)C[n+]1c(/C=C/c2ccc3c(c2)C2CCCCC2N3Cc2ccccc2)sc2ccccc21.[Br-]
• InChI: InChI=1S/C30H28N2O2S.BrH/c33-30(34)20-32-27-12-6-7-13-28(27)35-29(32)17-15-21-14-16-26-24(18-21)23-10-4-5-11-25(23)31(26)19-22-8-2-1-3-9-22;/h1-3,6-9,12-18,23,25H,4-5,10-11,19-20H2;1H
• InChIKey: DKXFCZBMHQFEOG-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide?

The IUPAC name of 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide (CID 46840249) is 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide.

What is the SMILES notation for 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide?

The canonical SMILES for 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide is O=C(O)C[n+]1c(/C=C/c2ccc3c(c2)C2CCCCC2N3Cc2ccccc2)sc2ccccc21.[Br-].

What is the InChIKey of 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide?

The InChIKey is DKXFCZBMHQFEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S.BrH/c33-30(34)20-32-27-12-6-7-13-28(27)35-29(32)17-15-21-14-16-26-24(18-21)23-10-4-5-11-25(23)31(26)19-22-8-2-1-3-9-22;/h1-3,6-9,12-18,23,25H,4-5,10-11,19-20H2;1H.

What are the key properties of 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide?

2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide has a molecular weight of 561.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide is sourced from PubChem (CID 46840249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).