CID 162266805

C26H49B3N5O2 — CID 162266805

IUPAC—
SMILESC=CC1CN(C)CCC1C(=O)O.C=CC1CN(C)CCC1N.C=CC1CN(C)CCC1NC.[B].[B].[B]
InChIInChI=1S/C9H18N2.C9H15NO2.C8H16N2.3B/c1-4-8-7-11(3)6-5-9(8)10-2;1-3-7-6-10(2)5-4-8(7)9(11)12;1-3-7-6-10(2)5-4-8(7)9;;;/h4,8-10H,1,5-7H2,2-3H3;3,7-8H,1,4-6H2,2H3,(H,11,12);3,7-8H,1,4-6,9H2,2H3;;;
InChIKeyNAMHLMUWNVYHGA-UHFFFAOYSA-N
MW496.15 g/mol
LogP0.85
Rot. Bonds5

About CID 162266805

CID 162266805 (PubChem CID 162266805) has the molecular formula C26H49B3N5O2 and a molecular weight of 496.15 g/mol.

Molecular Properties

Compound NameCID 162266805
PubChem CID162266805
Molecular FormulaC26H49B3N5O2
Molecular Weight496.15 g/mol
Exact Mass496.42
IUPAC Name—
SMILESC=CC1CN(C)CCC1C(=O)O.C=CC1CN(C)CCC1N.C=CC1CN(C)CCC1NC.[B].[B].[B]
InChIInChI=1S/C9H18N2.C9H15NO2.C8H16N2.3B/c1-4-8-7-11(3)6-5-9(8)10-2;1-3-7-6-10(2)5-4-8(7)9(11)12;1-3-7-6-10(2)5-4-8(7)9;;;/h4,8-10H,1,5-7H2,2-3H3;3,7-8H,1,4-6H2,2H3,(H,11,12);3,7-8H,1,4-6,9H2,2H3;;;
InChIKeyNAMHLMUWNVYHGA-UHFFFAOYSA-N
XLogP0.85
TPSA85.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162266805?
The IUPAC name of CID 162266805 (CID 162266805) is not available.
What is the SMILES notation for CID 162266805?
The canonical SMILES for CID 162266805 is C=CC1CN(C)CCC1C(=O)O.C=CC1CN(C)CCC1N.C=CC1CN(C)CCC1NC.[B].[B].[B].
What is the InChIKey of CID 162266805?
The InChIKey is NAMHLMUWNVYHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.C9H15NO2.C8H16N2.3B/c1-4-8-7-11(3)6-5-9(8)10-2;1-3-7-6-10(2)5-4-8(7)9(11)12;1-3-7-6-10(2)5-4-8(7)9;;;/h4,8-10H,1,5-7H2,2-3H3;3,7-8H,1,4-6H2,2H3,(H,11,12);3,7-8H,1,4-6,9H2,2H3;;;.
What are the key properties of CID 162266805?
CID 162266805 has a molecular weight of 496.15 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162266805 is sourced from PubChem (CID 162266805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).