CID 58197462

C27H35N3O4 — CID 58197462

IUPAC—
SMILESCOCCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C27H35N3O4/c1-30-25(28)29-27(34-30)24-17-20(19-6-4-7-23(16-19)32-3)8-9-21(24)18-26(27)12-10-22(11-13-26)33-15-5-14-31-2/h4,6-9,16-17,22H,5,10-15,18H2,1-3H3,(H2,28,29)
InChIKeyRYYVKIQCTNVSSO-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.24
Rot. Bonds7

About CID 58197462

CID 58197462 (PubChem CID 58197462) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol.

Molecular Properties

Compound NameCID 58197462
PubChem CID58197462
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name—
SMILESCOCCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C27H35N3O4/c1-30-25(28)29-27(34-30)24-17-20(19-6-4-7-23(16-19)32-3)8-9-21(24)18-26(27)12-10-22(11-13-26)33-15-5-14-31-2/h4,6-9,16-17,22H,5,10-15,18H2,1-3H3,(H2,28,29)
InChIKeyRYYVKIQCTNVSSO-UHFFFAOYSA-N
XLogP4.24
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197462?
The IUPAC name of CID 58197462 (CID 58197462) is not available.
What is the SMILES notation for CID 58197462?
The canonical SMILES for CID 58197462 is COCCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1C21N=C(N)N(C)O1.
What is the InChIKey of CID 58197462?
The InChIKey is RYYVKIQCTNVSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-30-25(28)29-27(34-30)24-17-20(19-6-4-7-23(16-19)32-3)8-9-21(24)18-26(27)12-10-22(11-13-26)33-15-5-14-31-2/h4,6-9,16-17,22H,5,10-15,18H2,1-3H3,(H2,28,29).
What are the key properties of CID 58197462?
CID 58197462 has a molecular weight of 465.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197462 is sourced from PubChem (CID 58197462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).