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'-diethylpropane-1,3-diamine

C23H29N5 — CID 3056048

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'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3c(C)c12
InChIInChI=1S/C23H29N5/c1-5-28(6-2)13-7-10-25-23-21-16(4)20-18-14-24-11-9-19(18)27-22(20)15(3)17(21)8-12-26-23/h8-9,11-12,14,27H,5-7,10,13H2,1-4H3,(H,25,26)
InChIKeyLKRRNQQFDSLVKT-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.02
Rot. Bonds7

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'-diethylpropane-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'-diethylpropane-1,3-diamine (PubChem CID 3056048) has the molecular formula C23H29N5 and a molecular weight of 375.52 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'-diethylpropane-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'-diethylpropane-1,3-diamine
PubChem CID3056048
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
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'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3c(C)c12
InChIInChI=1S/C23H29N5/c1-5-28(6-2)13-7-10-25-23-21-16(4)20-18-14-24-11-9-19(18)27-22(20)15(3)17(21)8-12-26-23/h8-9,11-12,14,27H,5-7,10,13H2,1-4H3,(H,25,26)
InChIKeyLKRRNQQFDSLVKT-UHFFFAOYSA-N
XLogP5.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.02
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'-diethylpropane-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'-diethylpropane-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'-diethylpropane-1,3-diamine (CID 3056048) 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'-diethylpropane-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'-diethylpropane-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'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3c(C)c12.
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'-diethylpropane-1,3-diamine?
The InChIKey is LKRRNQQFDSLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-5-28(6-2)13-7-10-25-23-21-16(4)20-18-14-24-11-9-19(18)27-22(20)15(3)17(21)8-12-26-23/h8-9,11-12,14,27H,5-7,10,13H2,1-4H3,(H,25,26).
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'-diethylpropane-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'-diethylpropane-1,3-diamine has a molecular weight of 375.52 g/mol, XLogP of 5.02, 7 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 3056048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).