2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine

C49H65N9 — CID 118169345

IUPAC2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine
SMILESNC(Cc1cccc(CN2CCNCCNCCNCC2)c1)(Cc1cccc(CN2CCNCCNCCNCC2)c1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C49H65N9/c50-49(46-15-13-44-11-10-42-8-3-9-43-12-14-45(46)48(44)47(42)43,34-38-4-1-6-40(32-38)36-57-28-24-53-20-16-51-17-21-54-25-29-57)35-39-5-2-7-41(33-39)37-58-30-26-55-22-18-52-19-23-56-27-31-58/h1-15,32-33,51-56H,16-31,34-37,50H2
InChIKeyDOYAWOOQGDFDJZ-UHFFFAOYSA-N
MW780.12 g/mol
LogP4.39
Rot. Bonds9

About 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine

2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine (PubChem CID 118169345) has the molecular formula C49H65N9 and a molecular weight of 780.12 g/mol. Its IUPAC name is 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine
PubChem CID118169345
Molecular FormulaC49H65N9
Molecular Weight780.12 g/mol
Exact Mass779.54
IUPAC Name2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine
SMILESNC(Cc1cccc(CN2CCNCCNCCNCC2)c1)(Cc1cccc(CN2CCNCCNCCNCC2)c1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C49H65N9/c50-49(46-15-13-44-11-10-42-8-3-9-43-12-14-45(46)48(44)47(42)43,34-38-4-1-6-40(32-38)36-57-28-24-53-20-16-51-17-21-54-25-29-57)35-39-5-2-7-41(33-39)37-58-30-26-55-22-18-52-19-23-56-27-31-58/h1-15,32-33,51-56H,16-31,34-37,50H2
InChIKeyDOYAWOOQGDFDJZ-UHFFFAOYSA-N
XLogP4.39
TPSA104.68 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.12
LogP ≤ 54.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
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1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
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CID 159796033
azane;1-benzylpiperazine
CID 174866973
1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
CID 90760326
1-[[3-(3-methylphenyl)phenyl]methyl]piperazine
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2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
CID 82135654
1-[[3-(2-methoxypropyl)phenyl]methyl]piperazine
CID 117111625
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine?
The IUPAC name of 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine (CID 118169345) is 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine.
What is the SMILES notation for 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine?
The canonical SMILES for 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine is NC(Cc1cccc(CN2CCNCCNCCNCC2)c1)(Cc1cccc(CN2CCNCCNCCNCC2)c1)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine?
The InChIKey is DOYAWOOQGDFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N9/c50-49(46-15-13-44-11-10-42-8-3-9-43-12-14-45(46)48(44)47(42)43,34-38-4-1-6-40(32-38)36-57-28-24-53-20-16-51-17-21-54-25-29-57)35-39-5-2-7-41(33-39)37-58-30-26-55-22-18-52-19-23-56-27-31-58/h1-15,32-33,51-56H,16-31,34-37,50H2.
What are the key properties of 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine?
2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine has a molecular weight of 780.12 g/mol, XLogP of 4.39, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine is sourced from PubChem (CID 118169345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).