[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride

C12H30Cl6N6 — CID 170899680

IUPAC[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.NCc1c(CN)c(CN)c(CN)c(CN)c1CN
InChIInChI=1S/C12H24N6.6ClH/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15;;;;;;/h1-6,13-18H2;6*1H
InChIKeyFCRLCFVXLFLFJB-UHFFFAOYSA-N
MW471.13 g/mol
LogP0.97
Rot. Bonds6

About [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride

[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride (PubChem CID 170899680) has the molecular formula C12H30Cl6N6 and a molecular weight of 471.13 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride
PubChem CID170899680
Molecular FormulaC12H30Cl6N6
Molecular Weight471.13 g/mol
Exact Mass468.07
IUPAC Name[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.NCc1c(CN)c(CN)c(CN)c(CN)c1CN
InChIInChI=1S/C12H24N6.6ClH/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15;;;;;;/h1-6,13-18H2;6*1H
InChIKeyFCRLCFVXLFLFJB-UHFFFAOYSA-N
XLogP0.97
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.13
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride?
The IUPAC name of [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride (CID 170899680) is [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride.
What is the SMILES notation for [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride?
The canonical SMILES for [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.NCc1c(CN)c(CN)c(CN)c(CN)c1CN.
What is the InChIKey of [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride?
The InChIKey is FCRLCFVXLFLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6.6ClH/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15;;;;;;/h1-6,13-18H2;6*1H.
What are the key properties of [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride?
[2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride has a molecular weight of 471.13 g/mol, XLogP of 0.97, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis(aminomethyl)phenyl]methanamine;hexahydrochloride is sourced from PubChem (CID 170899680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).