N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine

C21H25N5 — CID 3056049

IUPACN-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c2ccnc(NCCCN(C)C)c2c(C)c2c1[nH]c1ccncc12
InChIInChI=1S/C21H25N5/c1-13-15-6-10-24-21(23-8-5-11-26(3)4)19(15)14(2)18-16-12-22-9-7-17(16)25-20(13)18/h6-7,9-10,12,25H,5,8,11H2,1-4H3,(H,23,24)
InChIKeyWZKJBRQGAGGPNN-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.24
Rot. Bonds5

About N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine

N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3056049) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID3056049
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC NameN-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c2ccnc(NCCCN(C)C)c2c(C)c2c1[nH]c1ccncc12
InChIInChI=1S/C21H25N5/c1-13-15-6-10-24-21(23-8-5-11-26(3)4)19(15)14(2)18-16-12-22-9-7-17(16)25-20(13)18/h6-7,9-10,12,25H,5,8,11H2,1-4H3,(H,23,24)
InChIKeyWZKJBRQGAGGPNN-UHFFFAOYSA-N
XLogP4.24
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine (CID 3056049) is N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine is Cc1c2ccnc(NCCCN(C)C)c2c(C)c2c1[nH]c1ccncc12.
What is the InChIKey of N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WZKJBRQGAGGPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-13-15-6-10-24-21(23-8-5-11-26(3)4)19(15)14(2)18-16-12-22-9-7-17(16)25-20(13)18/h6-7,9-10,12,25H,5,8,11H2,1-4H3,(H,23,24).
What are the key properties of N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 347.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3056049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).