2,20,23-triimino-19-methylidenetricosan-3-one

C24H43N3O — CID 134334133

IUPAC2,20,23-triimino-19-methylidenetricosan-3-one
SMILES[H]/N=C/CC/C(=N\[H])C(=C)CCCCCCCCCCCCCCCC(=O)/C(C)=N/[H]
InChIInChI=1S/C24H43N3O/c1-21(23(27)18-16-20-25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-24(28)22(2)26/h20,25-27H,1,3-19H2,2H3/b25-20+,26-22+,27-23+
InChIKeyMYRVIPFWULKORL-GIKBKAIZSA-N
MW389.63 g/mol
LogP7.45
Rot. Bonds21

About 2,20,23-triimino-19-methylidenetricosan-3-one

2,20,23-triimino-19-methylidenetricosan-3-one (PubChem CID 134334133) has the molecular formula C24H43N3O and a molecular weight of 389.63 g/mol. Its IUPAC name is 2,20,23-triimino-19-methylidenetricosan-3-one.

Molecular Properties

Compound Name2,20,23-triimino-19-methylidenetricosan-3-one
PubChem CID134334133
Molecular FormulaC24H43N3O
Molecular Weight389.63 g/mol
Exact Mass389.34
IUPAC Name2,20,23-triimino-19-methylidenetricosan-3-one
SMILES[H]/N=C/CC/C(=N\[H])C(=C)CCCCCCCCCCCCCCCC(=O)/C(C)=N/[H]
InChIInChI=1S/C24H43N3O/c1-21(23(27)18-16-20-25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-24(28)22(2)26/h20,25-27H,1,3-19H2,2H3/b25-20+,26-22+,27-23+
InChIKeyMYRVIPFWULKORL-GIKBKAIZSA-N
XLogP7.45
TPSA88.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,20,23-triimino-19-methylidenetricosan-3-one?
The IUPAC name of 2,20,23-triimino-19-methylidenetricosan-3-one (CID 134334133) is 2,20,23-triimino-19-methylidenetricosan-3-one.
What is the SMILES notation for 2,20,23-triimino-19-methylidenetricosan-3-one?
The canonical SMILES for 2,20,23-triimino-19-methylidenetricosan-3-one is [H]/N=C/CC/C(=N\[H])C(=C)CCCCCCCCCCCCCCCC(=O)/C(C)=N/[H].
What is the InChIKey of 2,20,23-triimino-19-methylidenetricosan-3-one?
The InChIKey is MYRVIPFWULKORL-GIKBKAIZSA-N. The full InChI is InChI=1S/C24H43N3O/c1-21(23(27)18-16-20-25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-24(28)22(2)26/h20,25-27H,1,3-19H2,2H3/b25-20+,26-22+,27-23+.
What are the key properties of 2,20,23-triimino-19-methylidenetricosan-3-one?
2,20,23-triimino-19-methylidenetricosan-3-one has a molecular weight of 389.63 g/mol, XLogP of 7.45, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20,23-triimino-19-methylidenetricosan-3-one is sourced from PubChem (CID 134334133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).