N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine

C23H30N6 — CID 3068866

IUPACN'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine
SMILESCCN(CCCN)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
InChIInChI=1S/C23H30N6/c1-3-29(12-4-8-24)13-5-9-26-23-19-14-18-20-15-25-10-7-21(20)28-22(18)16(2)17(19)6-11-27-23/h6-7,10-11,14-15,28H,3-5,8-9,12-13,24H2,1-2H3,(H,26,27)
InChIKeyDXANCDPDHOAWPX-UHFFFAOYSA-N
MW390.54 g/mol
LogP4.05
Rot. Bonds9

About N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine

N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine (PubChem CID 3068866) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine
PubChem CID3068866
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC NameN'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine
SMILESCCN(CCCN)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
InChIInChI=1S/C23H30N6/c1-3-29(12-4-8-24)13-5-9-26-23-19-14-18-20-15-25-10-7-21(20)28-22(18)16(2)17(19)6-11-27-23/h6-7,10-11,14-15,28H,3-5,8-9,12-13,24H2,1-2H3,(H,26,27)
InChIKeyDXANCDPDHOAWPX-UHFFFAOYSA-N
XLogP4.05
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine (CID 3068866) is N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine is CCN(CCCN)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12.
What is the InChIKey of N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine?
The InChIKey is DXANCDPDHOAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-3-29(12-4-8-24)13-5-9-26-23-19-14-18-20-15-25-10-7-21(20)28-22(18)16(2)17(19)6-11-27-23/h6-7,10-11,14-15,28H,3-5,8-9,12-13,24H2,1-2H3,(H,26,27).
What are the key properties of N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine?
N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine has a molecular weight of 390.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[3-[(2-methyl-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)amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 3068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).