N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride

C36H40Cl3N3 — CID 170909086

IUPACN'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2c(c1)cc(CNCCCNCCCNCc1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C36H37N3.3ClH/c1-3-13-31-27(11-1)23-29(33-15-5-7-17-35(31)33)25-38-21-9-19-37-20-10-22-39-26-30-24-28-12-2-4-14-32(28)36-18-8-6-16-34(30)36;;;/h1-8,11-18,23-24,37-39H,9-10,19-22,25-26H2;3*1H
InChIKeyIJQOGYSGLXCUGT-UHFFFAOYSA-N
MW621.10 g/mol
LogP8.81
Rot. Bonds12

About N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride

N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride (PubChem CID 170909086) has the molecular formula C36H40Cl3N3 and a molecular weight of 621.10 g/mol. Its IUPAC name is N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride
PubChem CID170909086
Molecular FormulaC36H40Cl3N3
Molecular Weight621.10 g/mol
Exact Mass619.23
IUPAC NameN'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2c(c1)cc(CNCCCNCCCNCc1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C36H37N3.3ClH/c1-3-13-31-27(11-1)23-29(33-15-5-7-17-35(31)33)25-38-21-9-19-37-20-10-22-39-26-30-24-28-12-2-4-14-32(28)36-18-8-6-16-34(30)36;;;/h1-8,11-18,23-24,37-39H,9-10,19-22,25-26H2;3*1H
InChIKeyIJQOGYSGLXCUGT-UHFFFAOYSA-N
XLogP8.81
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenanthren-9-ylmethylhydrazine
CID 53432355
2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol
CID 166632405
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
N-methyl-N'-(naphthalen-1-ylmethyl)propane-1,3-diamine
CID 4720020
N'-[3-(anthracen-9-ylmethylamino)propyl]-N-ethylbutane-1,4-diamine
CID 44561364
N'-[4-[3-(anthracen-9-ylmethylamino)propylamino]butyl]butane-1,4-diamine
CID 11731344
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338
N-(3-phenanthren-9-ylpropyl)aniline
CID 86246592
CID 59694789
CID 59694789
bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride
CID 170908944
N-(3-aminopropyl)-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
CID 11826638

Frequently Asked Questions

What is the IUPAC name of N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride?
The IUPAC name of N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride (CID 170909086) is N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride.
What is the SMILES notation for N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride?
The canonical SMILES for N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride is Cl.Cl.Cl.c1ccc2c(c1)cc(CNCCCNCCCNCc1cc3ccccc3c3ccccc13)c1ccccc12.
What is the InChIKey of N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride?
The InChIKey is IJQOGYSGLXCUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3.3ClH/c1-3-13-31-27(11-1)23-29(33-15-5-7-17-35(31)33)25-38-21-9-19-37-20-10-22-39-26-30-24-28-12-2-4-14-32(28)36-18-8-6-16-34(30)36;;;/h1-8,11-18,23-24,37-39H,9-10,19-22,25-26H2;3*1H.
What are the key properties of N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride?
N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride has a molecular weight of 621.10 g/mol, XLogP of 8.81, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride is sourced from PubChem (CID 170909086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).