CID 134928414

C25H50NPS2Ti — CID 134928414

IUPAC—
SMILESCC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[S-].CC(C)(C)[S-].[CH]1C=CC=C1.[Ti+3]
InChIInChI=1S/C12H27NP.C5H5.2C4H10S.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-4-5-3-1;2*1-4(2,3)5;/h1-9H3;1-5H;2*5H,1-3H3;/q-1;;;;+3/p-2
InChIKeyMAMVJQRVSLGTEW-UHFFFAOYSA-L
MW507.66 g/mol
LogP9.13
Rot. Bonds

About CID 134928414

CID 134928414 (PubChem CID 134928414) has the molecular formula C25H50NPS2Ti and a molecular weight of 507.66 g/mol.

Molecular Properties

Compound NameCID 134928414
PubChem CID134928414
Molecular FormulaC25H50NPS2Ti
Molecular Weight507.66 g/mol
Exact Mass507.26
IUPAC Name—
SMILESCC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[S-].CC(C)(C)[S-].[CH]1C=CC=C1.[Ti+3]
InChIInChI=1S/C12H27NP.C5H5.2C4H10S.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-4-5-3-1;2*1-4(2,3)5;/h1-9H3;1-5H;2*5H,1-3H3;/q-1;;;;+3/p-2
InChIKeyMAMVJQRVSLGTEW-UHFFFAOYSA-L
XLogP9.13
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134928414?
The IUPAC name of CID 134928414 (CID 134928414) is not available.
What is the SMILES notation for CID 134928414?
The canonical SMILES for CID 134928414 is CC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[S-].CC(C)(C)[S-].[CH]1C=CC=C1.[Ti+3].
What is the InChIKey of CID 134928414?
The InChIKey is MAMVJQRVSLGTEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H27NP.C5H5.2C4H10S.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-4-5-3-1;2*1-4(2,3)5;/h1-9H3;1-5H;2*5H,1-3H3;/q-1;;;;+3/p-2.
What are the key properties of CID 134928414?
CID 134928414 has a molecular weight of 507.66 g/mol, XLogP of 9.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134928414 is sourced from PubChem (CID 134928414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).