[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium

C33H35N3OPS+ — CID 4205633

IUPAC[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
SMILESO=C(NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C33H34N3OPS/c37-31(36-32-35-30(22-39-32)33-19-24-16-25(20-33)18-26(17-24)21-33)34-23-38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,22,24-26H,16-21,23H2,(H-,34,35,36,37)/p+1
InChIKeyGSTMJCDWMBVTSU-UHFFFAOYSA-O
MW552.70 g/mol
LogP6.68
Rot. Bonds7

About [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium

[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium (PubChem CID 4205633) has the molecular formula C33H35N3OPS+ and a molecular weight of 552.70 g/mol. Its IUPAC name is [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
PubChem CID4205633
Molecular FormulaC33H35N3OPS+
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
SMILESO=C(NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C33H34N3OPS/c37-31(36-32-35-30(22-39-32)33-19-24-16-25(20-33)18-26(17-24)21-33)34-23-38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,22,24-26H,16-21,23H2,(H-,34,35,36,37)/p+1
InChIKeyGSTMJCDWMBVTSU-UHFFFAOYSA-O
XLogP6.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium?
The IUPAC name of [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium (CID 4205633) is [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium.
What is the SMILES notation for [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium?
The canonical SMILES for [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium is O=C(NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium?
The InChIKey is GSTMJCDWMBVTSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N3OPS/c37-31(36-32-35-30(22-39-32)33-19-24-16-25(20-33)18-26(17-24)21-33)34-23-38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,22,24-26H,16-21,23H2,(H-,34,35,36,37)/p+1.
What are the key properties of [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium?
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium has a molecular weight of 552.70 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium is sourced from PubChem (CID 4205633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).