CID 10054186

C26H42ClIN2Ti+4 — CID 10054186

IUPAC—
SMILESC[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.C[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.[Cl-].[I-].[Ti+4]
InChIInChI=1S/2C13H21N.ClH.HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;/h2*3-4,7-8H,2,5-6,9-12H2,1H3;2*1H;/q2*+1;;;+4/p-2
InChIKeyIFSSZBJCTFUDOG-UHFFFAOYSA-L
MW592.86 g/mol
LogP-1.17
Rot. Bonds6

About CID 10054186

CID 10054186 (PubChem CID 10054186) has the molecular formula C26H42ClIN2Ti+4 and a molecular weight of 592.86 g/mol.

Molecular Properties

Compound NameCID 10054186
PubChem CID10054186
Molecular FormulaC26H42ClIN2Ti+4
Molecular Weight592.86 g/mol
Exact Mass592.15
IUPAC Name—
SMILESC[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.C[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.[Cl-].[I-].[Ti+4]
InChIInChI=1S/2C13H21N.ClH.HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;/h2*3-4,7-8H,2,5-6,9-12H2,1H3;2*1H;/q2*+1;;;+4/p-2
InChIKeyIFSSZBJCTFUDOG-UHFFFAOYSA-L
XLogP-1.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.86
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10054186?
The IUPAC name of CID 10054186 (CID 10054186) is not available.
What is the SMILES notation for CID 10054186?
The canonical SMILES for CID 10054186 is C[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.C[N+]1(CC[C]2[CH][CH][CH][CH]2)CCCCC1.[Cl-].[I-].[Ti+4].
What is the InChIKey of CID 10054186?
The InChIKey is IFSSZBJCTFUDOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H21N.ClH.HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;/h2*3-4,7-8H,2,5-6,9-12H2,1H3;2*1H;/q2*+1;;;+4/p-2.
What are the key properties of CID 10054186?
CID 10054186 has a molecular weight of 592.86 g/mol, XLogP of -1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10054186 is sourced from PubChem (CID 10054186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).