5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

C20H38BrN5O — CID 44522900

IUPAC5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCCCC2)N(OCCCCCCC2CCCCC2)C(N)=N1
InChIInChI=1S/C20H37N5O.BrH/c21-18-23-19(22)25(20(24-18)14-8-4-9-15-20)26-16-10-2-1-5-11-17-12-6-3-7-13-17;/h17H,1-16H2,(H4,21,22,23,24);1H
InChIKeyPNNHBVSQAVNEEE-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.63
Rot. Bonds8

About 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (PubChem CID 44522900) has the molecular formula C20H38BrN5O and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
PubChem CID44522900
Molecular FormulaC20H38BrN5O
Molecular Weight444.46 g/mol
Exact Mass443.23
IUPAC Name5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCCCC2)N(OCCCCCCC2CCCCC2)C(N)=N1
InChIInChI=1S/C20H37N5O.BrH/c21-18-23-19(22)25(20(24-18)14-8-4-9-15-20)26-16-10-2-1-5-11-17-12-6-3-7-13-17;/h17H,1-16H2,(H4,21,22,23,24);1H
InChIKeyPNNHBVSQAVNEEE-UHFFFAOYSA-N
XLogP4.63
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The IUPAC name of 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (CID 44522900) is 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.
What is the SMILES notation for 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The canonical SMILES for 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is Br.NC1=NC2(CCCCC2)N(OCCCCCCC2CCCCC2)C(N)=N1.
What is the InChIKey of 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The InChIKey is PNNHBVSQAVNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.BrH/c21-18-23-19(22)25(20(24-18)14-8-4-9-15-20)26-16-10-2-1-5-11-17-12-6-3-7-13-17;/h17H,1-16H2,(H4,21,22,23,24);1H.
What are the key properties of 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide has a molecular weight of 444.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexylhexoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).