6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate

C7H12ClF6N2P — CID 10828378

IUPAC6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate
SMILESCN1C=C(Cl)C=[N+](C)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H12ClN2.F6P/c1-9-3-4-10(2)6-7(8)5-9;1-7(2,3,4,5)6/h5-6H,3-4H2,1-2H3;/q+1;-1
InChIKeyGYBJDNMZAWOKNI-UHFFFAOYSA-N
MW304.60 g/mol
LogP4.11
Rot. Bonds

About 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate

6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate (PubChem CID 10828378) has the molecular formula C7H12ClF6N2P and a molecular weight of 304.60 g/mol. Its IUPAC name is 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate
PubChem CID10828378
Molecular FormulaC7H12ClF6N2P
Molecular Weight304.60 g/mol
Exact Mass304.03
IUPAC Name6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate
SMILESCN1C=C(Cl)C=[N+](C)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H12ClN2.F6P/c1-9-3-4-10(2)6-7(8)5-9;1-7(2,3,4,5)6/h5-6H,3-4H2,1-2H3;/q+1;-1
InChIKeyGYBJDNMZAWOKNI-UHFFFAOYSA-N
XLogP4.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate?
The IUPAC name of 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate (CID 10828378) is 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate.
What is the SMILES notation for 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate?
The canonical SMILES for 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate is CN1C=C(Cl)C=[N+](C)CC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate?
The InChIKey is GYBJDNMZAWOKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN2.F6P/c1-9-3-4-10(2)6-7(8)5-9;1-7(2,3,4,5)6/h5-6H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate?
6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate has a molecular weight of 304.60 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,4-dimethyl-2,3-dihydro-1,4-diazepin-1-ium hexafluorophosphate is sourced from PubChem (CID 10828378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).