N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine

C56H70N4 — CID 101358103

IUPACN'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
SMILESc1ccc(C(NCCCCCCCNCCCCNCCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H70N4/c1(5-27-47-59-55(49-31-13-7-14-32-49,50-33-15-8-16-34-50)51-35-17-9-18-36-51)3-25-43-57-45-29-30-46-58-44-26-4-2-6-28-48-60-56(52-37-19-10-20-38-52,53-39-21-11-22-40-53)54-41-23-12-24-42-54/h7-24,31-42,57-60H,1-6,25-30,43-48H2
InChIKeyDKQMFMUYULKFON-UHFFFAOYSA-N
MW799.20 g/mol
LogP12.01
Rot. Bonds29

About N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine

N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine (PubChem CID 101358103) has the molecular formula C56H70N4 and a molecular weight of 799.20 g/mol. Its IUPAC name is N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
PubChem CID101358103
Molecular FormulaC56H70N4
Molecular Weight799.20 g/mol
Exact Mass798.56
IUPAC NameN'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
SMILESc1ccc(C(NCCCCCCCNCCCCNCCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H70N4/c1(5-27-47-59-55(49-31-13-7-14-32-49,50-33-15-8-16-34-50)51-35-17-9-18-36-51)3-25-43-57-45-29-30-46-58-44-26-4-2-6-28-48-60-56(52-37-19-10-20-38-52,53-39-21-11-22-40-53)54-41-23-12-24-42-54/h7-24,31-42,57-60H,1-6,25-30,43-48H2
InChIKeyDKQMFMUYULKFON-UHFFFAOYSA-N
XLogP12.01
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.20
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[3-(tritylamino)propyl]butane-1,4-diamine
CID 101096515
N-benzyl-N'-tritylbutane-1,4-diamine
CID 11037211
N-[2-(tritylamino)ethyl]formamide
CID 11002043
(2S)-2-amino-6-(tritylamino)hexan-1-ol
CID 146352523
6-(tritylamino)hexylazanium acetate
CID 171034868
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine
CID 171930845
2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile
CID 15406053
N-(3,3,3-triphenylpropyl)hexan-1-amine
CID 69396005
N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine
CID 11828900
2-[2-[2-[2-[2-[2-[2-(tritylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethanamine
CID 59081096
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-phenylethanol
CID 177368261

Frequently Asked Questions

What is the IUPAC name of N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine?
The IUPAC name of N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine (CID 101358103) is N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine.
What is the SMILES notation for N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine?
The canonical SMILES for N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine is c1ccc(C(NCCCCCCCNCCCCNCCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine?
The InChIKey is DKQMFMUYULKFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N4/c1(5-27-47-59-55(49-31-13-7-14-32-49,50-33-15-8-16-34-50)51-35-17-9-18-36-51)3-25-43-57-45-29-30-46-58-44-26-4-2-6-28-48-60-56(52-37-19-10-20-38-52,53-39-21-11-22-40-53)54-41-23-12-24-42-54/h7-24,31-42,57-60H,1-6,25-30,43-48H2.
What are the key properties of N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine?
N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine has a molecular weight of 799.20 g/mol, XLogP of 12.01, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine is sourced from PubChem (CID 101358103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).