CID 10274994

C27H35NOV — CID 10274994

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1[O-].C[C]1[CH][CH][CH][CH][CH]1.Cc1cccc(C)c1[NH-].[V+2]
InChIInChI=1S/C12H18O.C8H10N.C7H8.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-4-3-5-7(2)8(6)9;1-7-5-3-2-4-6-7;/h5-9,13H,1-4H3;3-5,9H,1-2H3;2-6H,1H3;/q;-1;;+2/p-1
InChIKeySIBPXTPWNZMJDT-UHFFFAOYSA-M
MW440.53 g/mol
LogP7.61
Rot. Bonds2

About CID 10274994

CID 10274994 (PubChem CID 10274994) has the molecular formula C27H35NOV and a molecular weight of 440.53 g/mol.

Molecular Properties

Compound NameCID 10274994
PubChem CID10274994
Molecular FormulaC27H35NOV
Molecular Weight440.53 g/mol
Exact Mass440.22
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1[O-].C[C]1[CH][CH][CH][CH][CH]1.Cc1cccc(C)c1[NH-].[V+2]
InChIInChI=1S/C12H18O.C8H10N.C7H8.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-4-3-5-7(2)8(6)9;1-7-5-3-2-4-6-7;/h5-9,13H,1-4H3;3-5,9H,1-2H3;2-6H,1H3;/q;-1;;+2/p-1
InChIKeySIBPXTPWNZMJDT-UHFFFAOYSA-M
XLogP7.61
TPSA46.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-methyl-6-propan-2-ylaniline;hydrofluoride
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tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
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potassium 2,6-dimethylphenolate
CID 23686125
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Frequently Asked Questions

What is the IUPAC name of CID 10274994?
The IUPAC name of CID 10274994 (CID 10274994) is not available.
What is the SMILES notation for CID 10274994?
The canonical SMILES for CID 10274994 is CC(C)c1cccc(C(C)C)c1[O-].C[C]1[CH][CH][CH][CH][CH]1.Cc1cccc(C)c1[NH-].[V+2].
What is the InChIKey of CID 10274994?
The InChIKey is SIBPXTPWNZMJDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O.C8H10N.C7H8.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-4-3-5-7(2)8(6)9;1-7-5-3-2-4-6-7;/h5-9,13H,1-4H3;3-5,9H,1-2H3;2-6H,1H3;/q;-1;;+2/p-1.
What are the key properties of CID 10274994?
CID 10274994 has a molecular weight of 440.53 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10274994 is sourced from PubChem (CID 10274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).