1,1-di(propan-2-yl)phosphepan-1-ium

C12H26P+ — CID 161181341

IUPAC1,1-di(propan-2-yl)phosphepan-1-ium
SMILESCC(C)[P+]1(C(C)C)CCCCCC1
InChIInChI=1S/C12H26P/c1-11(2)13(12(3)4)9-7-5-6-8-10-13/h11-12H,5-10H2,1-4H3/q+1
InChIKeyDEOXOTHTCXPWNZ-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.39
Rot. Bonds2

About 1,1-di(propan-2-yl)phosphepan-1-ium

1,1-di(propan-2-yl)phosphepan-1-ium (PubChem CID 161181341) has the molecular formula C12H26P+ and a molecular weight of 201.31 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)phosphepan-1-ium.

Molecular Properties

Compound Name1,1-di(propan-2-yl)phosphepan-1-ium
PubChem CID161181341
Molecular FormulaC12H26P+
Molecular Weight201.31 g/mol
Exact Mass201.18
IUPAC Name1,1-di(propan-2-yl)phosphepan-1-ium
SMILESCC(C)[P+]1(C(C)C)CCCCCC1
InChIInChI=1S/C12H26P/c1-11(2)13(12(3)4)9-7-5-6-8-10-13/h11-12H,5-10H2,1-4H3/q+1
InChIKeyDEOXOTHTCXPWNZ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)phosphepan-1-ium?
The IUPAC name of 1,1-di(propan-2-yl)phosphepan-1-ium (CID 161181341) is 1,1-di(propan-2-yl)phosphepan-1-ium.
What is the SMILES notation for 1,1-di(propan-2-yl)phosphepan-1-ium?
The canonical SMILES for 1,1-di(propan-2-yl)phosphepan-1-ium is CC(C)[P+]1(C(C)C)CCCCCC1.
What is the InChIKey of 1,1-di(propan-2-yl)phosphepan-1-ium?
The InChIKey is DEOXOTHTCXPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26P/c1-11(2)13(12(3)4)9-7-5-6-8-10-13/h11-12H,5-10H2,1-4H3/q+1.
What are the key properties of 1,1-di(propan-2-yl)phosphepan-1-ium?
1,1-di(propan-2-yl)phosphepan-1-ium has a molecular weight of 201.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)phosphepan-1-ium is sourced from PubChem (CID 161181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).