bis(pyren-1-ylmethanamine);dihydrochloride

C34H28Cl2N2 — CID 159102456

IUPACbis(pyren-1-ylmethanamine);dihydrochloride
SMILESCl.Cl.NCc1ccc2ccc3cccc4ccc1c2c34.NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H13N.2ClH/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;;/h2*1-9H,10,18H2;2*1H
InChIKeyWRCMABHQTGBYAW-UHFFFAOYSA-N
MW535.52 g/mol
LogP8.93
Rot. Bonds2

About bis(pyren-1-ylmethanamine);dihydrochloride

bis(pyren-1-ylmethanamine);dihydrochloride (PubChem CID 159102456) has the molecular formula C34H28Cl2N2 and a molecular weight of 535.52 g/mol. Its IUPAC name is bis(pyren-1-ylmethanamine);dihydrochloride.

Molecular Properties

Compound Namebis(pyren-1-ylmethanamine);dihydrochloride
PubChem CID159102456
Molecular FormulaC34H28Cl2N2
Molecular Weight535.52 g/mol
Exact Mass534.16
IUPAC Namebis(pyren-1-ylmethanamine);dihydrochloride
SMILESCl.Cl.NCc1ccc2ccc3cccc4ccc1c2c34.NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H13N.2ClH/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;;/h2*1-9H,10,18H2;2*1H
InChIKeyWRCMABHQTGBYAW-UHFFFAOYSA-N
XLogP8.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
3-pyren-1-ylprop-1-en-1-amine
CID 173238393
1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
CID 23529986
1-(isocyanomethyl)pyrene
CID 12006963
ethane;1-(methoxymethyl)pyrene
CID 160555515
6-(pyren-1-ylmethoxy)hexan-1-amine
CID 59846991
(2-pyren-4-ylphenyl)methanamine
CID 150408947
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380

Frequently Asked Questions

What is the IUPAC name of bis(pyren-1-ylmethanamine);dihydrochloride?
The IUPAC name of bis(pyren-1-ylmethanamine);dihydrochloride (CID 159102456) is bis(pyren-1-ylmethanamine);dihydrochloride.
What is the SMILES notation for bis(pyren-1-ylmethanamine);dihydrochloride?
The canonical SMILES for bis(pyren-1-ylmethanamine);dihydrochloride is Cl.Cl.NCc1ccc2ccc3cccc4ccc1c2c34.NCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of bis(pyren-1-ylmethanamine);dihydrochloride?
The InChIKey is WRCMABHQTGBYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N.2ClH/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;;/h2*1-9H,10,18H2;2*1H.
What are the key properties of bis(pyren-1-ylmethanamine);dihydrochloride?
bis(pyren-1-ylmethanamine);dihydrochloride has a molecular weight of 535.52 g/mol, XLogP of 8.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyren-1-ylmethanamine);dihydrochloride is sourced from PubChem (CID 159102456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).