CID 165127288

C36H53N2O2 — CID 165127288

IUPAC—
SMILESC#C.C#C[C@H](C)CCOCC[C@@H](C)C1=C[CH]1.C=C(/C=N/C)C(=C)c1cc(C)ccc1N(C)C1CCCCO1.CC
InChIInChI=1S/C19H26N2O.C13H19O.C2H6.C2H2/c1-14-9-10-18(21(5)19-8-6-7-11-22-19)17(12-14)16(3)15(2)13-20-4;1-4-11(2)7-9-14-10-8-12(3)13-5-6-13;2*1-2/h9-10,12-13,19H,2-3,6-8,11H2,1,4-5H3;1,5-6,11-12H,7-10H2,2-3H3;1-2H3;1-2H/b20-13+;;;/t;11-,12+;;/m.0../s1
InChIKeyDDLAPVYZXZOAKY-GJJBZJMVSA-N
MW545.83 g/mol
LogP8.34
Rot. Bonds12

About CID 165127288

CID 165127288 (PubChem CID 165127288) has the molecular formula C36H53N2O2 and a molecular weight of 545.83 g/mol.

Molecular Properties

Compound NameCID 165127288
PubChem CID165127288
Molecular FormulaC36H53N2O2
Molecular Weight545.83 g/mol
Exact Mass545.41
IUPAC Name—
SMILESC#C.C#C[C@H](C)CCOCC[C@@H](C)C1=C[CH]1.C=C(/C=N/C)C(=C)c1cc(C)ccc1N(C)C1CCCCO1.CC
InChIInChI=1S/C19H26N2O.C13H19O.C2H6.C2H2/c1-14-9-10-18(21(5)19-8-6-7-11-22-19)17(12-14)16(3)15(2)13-20-4;1-4-11(2)7-9-14-10-8-12(3)13-5-6-13;2*1-2/h9-10,12-13,19H,2-3,6-8,11H2,1,4-5H3;1,5-6,11-12H,7-10H2,2-3H3;1-2H3;1-2H/b20-13+;;;/t;11-,12+;;/m.0../s1
InChIKeyDDLAPVYZXZOAKY-GJJBZJMVSA-N
XLogP8.34
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165127288?
The IUPAC name of CID 165127288 (CID 165127288) is not available.
What is the SMILES notation for CID 165127288?
The canonical SMILES for CID 165127288 is C#C.C#C[C@H](C)CCOCC[C@@H](C)C1=C[CH]1.C=C(/C=N/C)C(=C)c1cc(C)ccc1N(C)C1CCCCO1.CC.
What is the InChIKey of CID 165127288?
The InChIKey is DDLAPVYZXZOAKY-GJJBZJMVSA-N. The full InChI is InChI=1S/C19H26N2O.C13H19O.C2H6.C2H2/c1-14-9-10-18(21(5)19-8-6-7-11-22-19)17(12-14)16(3)15(2)13-20-4;1-4-11(2)7-9-14-10-8-12(3)13-5-6-13;2*1-2/h9-10,12-13,19H,2-3,6-8,11H2,1,4-5H3;1,5-6,11-12H,7-10H2,2-3H3;1-2H3;1-2H/b20-13+;;;/t;11-,12+;;/m.0../s1.
What are the key properties of CID 165127288?
CID 165127288 has a molecular weight of 545.83 g/mol, XLogP of 8.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165127288 is sourced from PubChem (CID 165127288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).