1-amino-2-(2-aminoethylamino)icos-11-en-3-ol

C22H47N3O — CID 54137506

IUPAC1-amino-2-(2-aminoethylamino)icos-11-en-3-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)C(CN)NCCN
InChIInChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(20-24)25-19-18-23/h9-10,21-22,25-26H,2-8,11-20,23-24H2,1H3
InChIKeyNYTGPBZAIGPFEB-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.26
Rot. Bonds20

About 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol

1-amino-2-(2-aminoethylamino)icos-11-en-3-ol (PubChem CID 54137506) has the molecular formula C22H47N3O and a molecular weight of 369.64 g/mol. Its IUPAC name is 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol.

Molecular Properties

Compound Name1-amino-2-(2-aminoethylamino)icos-11-en-3-ol
PubChem CID54137506
Molecular FormulaC22H47N3O
Molecular Weight369.64 g/mol
Exact Mass369.37
IUPAC Name1-amino-2-(2-aminoethylamino)icos-11-en-3-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)C(CN)NCCN
InChIInChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(20-24)25-19-18-23/h9-10,21-22,25-26H,2-8,11-20,23-24H2,1H3
InChIKeyNYTGPBZAIGPFEB-UHFFFAOYSA-N
XLogP4.26
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol?
The IUPAC name of 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol (CID 54137506) is 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol.
What is the SMILES notation for 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol?
The canonical SMILES for 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol is CCCCCCCCC=CCCCCCCCC(O)C(CN)NCCN.
What is the InChIKey of 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol?
The InChIKey is NYTGPBZAIGPFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(20-24)25-19-18-23/h9-10,21-22,25-26H,2-8,11-20,23-24H2,1H3.
What are the key properties of 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol?
1-amino-2-(2-aminoethylamino)icos-11-en-3-ol has a molecular weight of 369.64 g/mol, XLogP of 4.26, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-aminoethylamino)icos-11-en-3-ol is sourced from PubChem (CID 54137506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).