9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride

C16H28Cl3N3 — CID 171687634

IUPAC9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride
SMILESCc1cccc2c1NCCC1CCC(CNC2)N1C.Cl.Cl.Cl
InChIInChI=1S/C16H25N3.3ClH/c1-12-4-3-5-13-10-17-11-15-7-6-14(19(15)2)8-9-18-16(12)13;;;/h3-5,14-15,17-18H,6-11H2,1-2H3;3*1H
InChIKeyRYVJNRQPCUANLQ-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.63
Rot. Bonds

About 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride

9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride (PubChem CID 171687634) has the molecular formula C16H28Cl3N3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride.

Molecular Properties

Compound Name9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride
PubChem CID171687634
Molecular FormulaC16H28Cl3N3
Molecular Weight368.78 g/mol
Exact Mass367.13
IUPAC Name9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride
SMILESCc1cccc2c1NCCC1CCC(CNC2)N1C.Cl.Cl.Cl
InChIInChI=1S/C16H25N3.3ClH/c1-12-4-3-5-13-10-17-11-15-7-6-14(19(15)2)8-9-18-16(12)13;;;/h3-5,14-15,17-18H,6-11H2,1-2H3;3*1H
InChIKeyRYVJNRQPCUANLQ-UHFFFAOYSA-N
XLogP3.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride?
The IUPAC name of 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride (CID 171687634) is 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride.
What is the SMILES notation for 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride?
The canonical SMILES for 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride is Cc1cccc2c1NCCC1CCC(CNC2)N1C.Cl.Cl.Cl.
What is the InChIKey of 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride?
The InChIKey is RYVJNRQPCUANLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.3ClH/c1-12-4-3-5-13-10-17-11-15-7-6-14(19(15)2)8-9-18-16(12)13;;;/h3-5,14-15,17-18H,6-11H2,1-2H3;3*1H.
What are the key properties of 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride?
9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride has a molecular weight of 368.78 g/mol, XLogP of 3.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride is sourced from PubChem (CID 171687634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).