N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride

C18H20ClN5 — CID 22285027

IUPACN-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride
SMILESCNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl
InChIInChI=1S/C18H19N5.ClH/c1-12-11-21-18-17(20-8-7-19-2)22-15-9-13-5-3-4-6-14(13)10-16(15)23(12)18;/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22);1H
InChIKeyQUJPNNBYBPMUCK-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.40
Rot. Bonds4

About N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride

N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 22285027) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride
PubChem CID22285027
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC NameN-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride
SMILESCNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl
InChIInChI=1S/C18H19N5.ClH/c1-12-11-21-18-17(20-8-7-19-2)22-15-9-13-5-3-4-6-14(13)10-16(15)23(12)18;/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22);1H
InChIKeyQUJPNNBYBPMUCK-UHFFFAOYSA-N
XLogP3.40
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride (CID 22285027) is N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride is CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl.
What is the InChIKey of N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is QUJPNNBYBPMUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5.ClH/c1-12-11-21-18-17(20-8-7-19-2)22-15-9-13-5-3-4-6-14(13)10-16(15)23(12)18;/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22);1H.
What are the key properties of N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride?
N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 341.85 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(12-methyl-11,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 22285027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).