CID 161260046

C66H132N10O4W14 — CID 161260046

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=[W])CCC1=[W].CN1C(=[W])CCCC1=[W].CN1C(=[W])COCC1=[W].CN1CC(=[W])OC(=[W])C1.CN1CC(=[W])OCC1=[W].CN1CCCC1=[W].CN1CCCCC1=[W].CN1CCN(C)C(=[W])C1.CN1CCOC(=[W])C1
InChIInChI=1S/C6H12N2.C6H11N.C6H9N.C5H9NO.3C5H7NO.C5H9N.C5H7N.9C2H6.14W/c1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;4*1-6-2-4-7-5-3-6;2*1-6-4-2-3-5-6;9*1-2;;;;;;;;;;;;;;/h3-5H2,1-2H3;2-5H2,1H3;2*2-4H2,1H3;4-5H2,1H3;2,5H2,1H3;2-3H2,1H3;2-4H2,1H3;2-3H2,1H3;9*1-2H3;;;;;;;;;;;;;;
InChIKeyDUAFJMPOCDNOHN-UHFFFAOYSA-N
MW3703.61 g/mol
LogP7.99
Rot. Bonds

About CID 161260046

CID 161260046 (PubChem CID 161260046) has the molecular formula C66H132N10O4W14 and a molecular weight of 3703.61 g/mol.

Molecular Properties

Compound NameCID 161260046
PubChem CID161260046
Molecular FormulaC66H132N10O4W14
Molecular Weight3703.61 g/mol
Exact Mass3704.36
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=[W])CCC1=[W].CN1C(=[W])CCCC1=[W].CN1C(=[W])COCC1=[W].CN1CC(=[W])OC(=[W])C1.CN1CC(=[W])OCC1=[W].CN1CCCC1=[W].CN1CCCCC1=[W].CN1CCN(C)C(=[W])C1.CN1CCOC(=[W])C1
InChIInChI=1S/C6H12N2.C6H11N.C6H9N.C5H9NO.3C5H7NO.C5H9N.C5H7N.9C2H6.14W/c1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;4*1-6-2-4-7-5-3-6;2*1-6-4-2-3-5-6;9*1-2;;;;;;;;;;;;;;/h3-5H2,1-2H3;2-5H2,1H3;2*2-4H2,1H3;4-5H2,1H3;2,5H2,1H3;2-3H2,1H3;2-4H2,1H3;2-3H2,1H3;9*1-2H3;;;;;;;;;;;;;;
InChIKeyDUAFJMPOCDNOHN-UHFFFAOYSA-N
XLogP7.99
TPSA69.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003703.61
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 161260046?
The IUPAC name of CID 161260046 (CID 161260046) is not available.
What is the SMILES notation for CID 161260046?
The canonical SMILES for CID 161260046 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=[W])CCC1=[W].CN1C(=[W])CCCC1=[W].CN1C(=[W])COCC1=[W].CN1CC(=[W])OC(=[W])C1.CN1CC(=[W])OCC1=[W].CN1CCCC1=[W].CN1CCCCC1=[W].CN1CCN(C)C(=[W])C1.CN1CCOC(=[W])C1.
What is the InChIKey of CID 161260046?
The InChIKey is DUAFJMPOCDNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C6H11N.C6H9N.C5H9NO.3C5H7NO.C5H9N.C5H7N.9C2H6.14W/c1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;4*1-6-2-4-7-5-3-6;2*1-6-4-2-3-5-6;9*1-2;;;;;;;;;;;;;;/h3-5H2,1-2H3;2-5H2,1H3;2*2-4H2,1H3;4-5H2,1H3;2,5H2,1H3;2-3H2,1H3;2-4H2,1H3;2-3H2,1H3;9*1-2H3;;;;;;;;;;;;;;.
What are the key properties of CID 161260046?
CID 161260046 has a molecular weight of 3703.61 g/mol, XLogP of 7.99, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161260046 is sourced from PubChem (CID 161260046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).