N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide

C16H31BrN6 — CID 71719463

IUPACN'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide
SMILESBr.NCCCNCCN1CCNCc2cccc(n2)CNCC1
InChIInChI=1S/C16H30N6.BrH/c17-5-2-6-18-7-10-22-11-8-19-13-15-3-1-4-16(21-15)14-20-9-12-22;/h1,3-4,18-20H,2,5-14,17H2;1H
InChIKeyOIHDFSLDCFXBDK-UHFFFAOYSA-N
MW387.37 g/mol
LogP0.09
Rot. Bonds6

About N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide

N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide (PubChem CID 71719463) has the molecular formula C16H31BrN6 and a molecular weight of 387.37 g/mol. Its IUPAC name is N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide.

Molecular Properties

Compound NameN'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide
PubChem CID71719463
Molecular FormulaC16H31BrN6
Molecular Weight387.37 g/mol
Exact Mass386.18
IUPAC NameN'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide
SMILESBr.NCCCNCCN1CCNCc2cccc(n2)CNCC1
InChIInChI=1S/C16H30N6.BrH/c17-5-2-6-18-7-10-22-11-8-19-13-15-3-1-4-16(21-15)14-20-9-12-22;/h1,3-4,18-20H,2,5-14,17H2;1H
InChIKeyOIHDFSLDCFXBDK-UHFFFAOYSA-N
XLogP0.09
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 50.09
H-Bond Donors ≤ 54
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 N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide?
The IUPAC name of N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide (CID 71719463) is N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide.
What is the SMILES notation for N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide?
The canonical SMILES for N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide is Br.NCCCNCCN1CCNCc2cccc(n2)CNCC1.
What is the InChIKey of N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide?
The InChIKey is OIHDFSLDCFXBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.BrH/c17-5-2-6-18-7-10-22-11-8-19-13-15-3-1-4-16(21-15)14-20-9-12-22;/h1,3-4,18-20H,2,5-14,17H2;1H.
What are the key properties of N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide?
N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide has a molecular weight of 387.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine;hydrobromide is sourced from PubChem (CID 71719463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).