bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride

C32H35Cl3N8O2 — CID 131720824

IUPACbis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride
SMILESCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.CCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl.Cl.Cl
InChIInChI=1S/2C16H16N4O.3ClH/c2*1-2-7-16(17)11-6-4-3-5-10(11)12-13(16)20-9-8-18-14(20)15(21)19-12;;;/h2*3-6,8-9H,2,7,17H2,1H3,(H,19,21);3*1H
InChIKeyJOTZOVPBRMRYTE-UHFFFAOYSA-N
MW670.05 g/mol
LogP5.28
Rot. Bonds4

About bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride

bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride (PubChem CID 131720824) has the molecular formula C32H35Cl3N8O2 and a molecular weight of 670.05 g/mol. Its IUPAC name is bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride.

Molecular Properties

Compound Namebis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride
PubChem CID131720824
Molecular FormulaC32H35Cl3N8O2
Molecular Weight670.05 g/mol
Exact Mass668.19
IUPAC Namebis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride
SMILESCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.CCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl.Cl.Cl
InChIInChI=1S/2C16H16N4O.3ClH/c2*1-2-7-16(17)11-6-4-3-5-10(11)12-13(16)20-9-8-18-14(20)15(21)19-12;;;/h2*3-6,8-9H,2,7,17H2,1H3,(H,19,21);3*1H
InChIKeyJOTZOVPBRMRYTE-UHFFFAOYSA-N
XLogP5.28
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.05
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride?
The IUPAC name of bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride (CID 131720824) is bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride.
What is the SMILES notation for bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride?
The canonical SMILES for bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride is CCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.CCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl.Cl.Cl.
What is the InChIKey of bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride?
The InChIKey is JOTZOVPBRMRYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N4O.3ClH/c2*1-2-7-16(17)11-6-4-3-5-10(11)12-13(16)20-9-8-18-14(20)15(21)19-12;;;/h2*3-6,8-9H,2,7,17H2,1H3,(H,19,21);3*1H.
What are the key properties of bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride?
bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride has a molecular weight of 670.05 g/mol, XLogP of 5.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride is sourced from PubChem (CID 131720824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).