CID 10837410

C17H21F6FeN2P+2 — CID 10837410

IUPAC—
SMILESCCCn1cc[n+](C[C]2[CH][CH][CH][CH]2)c1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H16N2.C5H5.F6P.Fe/c1-2-7-13-8-9-14(11-13)10-12-5-3-4-6-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-6,8-9,11H,2,7,10H2,1H3;1-5H;;/q+1;;-1;+2
InChIKeyAOIQTZQHBRBSSA-UHFFFAOYSA-N
MW454.18 g/mol
LogP5.99
Rot. Bonds4

About CID 10837410

CID 10837410 (PubChem CID 10837410) has the molecular formula C17H21F6FeN2P+2 and a molecular weight of 454.18 g/mol.

Molecular Properties

Compound NameCID 10837410
PubChem CID10837410
Molecular FormulaC17H21F6FeN2P+2
Molecular Weight454.18 g/mol
Exact Mass454.07
IUPAC Name—
SMILESCCCn1cc[n+](C[C]2[CH][CH][CH][CH]2)c1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H16N2.C5H5.F6P.Fe/c1-2-7-13-8-9-14(11-13)10-12-5-3-4-6-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-6,8-9,11H,2,7,10H2,1H3;1-5H;;/q+1;;-1;+2
InChIKeyAOIQTZQHBRBSSA-UHFFFAOYSA-N
XLogP5.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 CID 10837410?
The IUPAC name of CID 10837410 (CID 10837410) is not available.
What is the SMILES notation for CID 10837410?
The canonical SMILES for CID 10837410 is CCCn1cc[n+](C[C]2[CH][CH][CH][CH]2)c1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10837410?
The InChIKey is AOIQTZQHBRBSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C5H5.F6P.Fe/c1-2-7-13-8-9-14(11-13)10-12-5-3-4-6-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-6,8-9,11H,2,7,10H2,1H3;1-5H;;/q+1;;-1;+2.
What are the key properties of CID 10837410?
CID 10837410 has a molecular weight of 454.18 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10837410 is sourced from PubChem (CID 10837410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).