N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine

C58H74N4 — CID 11828900

IUPACN,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine
SMILESCC(C)(C)CN(CCCCN(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)(C)C)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H74N4/c1-55(2,3)47-61(45-27-41-59-57(49-29-13-7-14-30-49,50-31-15-8-16-32-50)51-33-17-9-18-34-51)43-25-26-44-62(48-56(4,5)6)46-28-42-60-58(52-35-19-10-20-36-52,53-37-21-11-22-38-53)54-39-23-12-24-40-54/h7-24,29-40,59-60H,25-28,41-48H2,1-6H3
InChIKeyMFRPEIZDPIFWQX-UHFFFAOYSA-N
MW827.26 g/mol
LogP12.41
Rot. Bonds23

About N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine

N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine (PubChem CID 11828900) has the molecular formula C58H74N4 and a molecular weight of 827.26 g/mol. Its IUPAC name is N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine
PubChem CID11828900
Molecular FormulaC58H74N4
Molecular Weight827.26 g/mol
Exact Mass826.59
IUPAC NameN,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine
SMILESCC(C)(C)CN(CCCCN(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)(C)C)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H74N4/c1-55(2,3)47-61(45-27-41-59-57(49-29-13-7-14-30-49,50-31-15-8-16-32-50)51-33-17-9-18-34-51)43-25-26-44-62(48-56(4,5)6)46-28-42-60-58(52-35-19-10-20-36-52,53-37-21-11-22-38-53)54-39-23-12-24-40-54/h7-24,29-40,59-60H,25-28,41-48H2,1-6H3
InChIKeyMFRPEIZDPIFWQX-UHFFFAOYSA-N
XLogP12.41
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.26
LogP ≤ 512.41
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine (CID 11828900) is N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine is CC(C)(C)CN(CCCCN(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)(C)C)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine?
The InChIKey is MFRPEIZDPIFWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N4/c1-55(2,3)47-61(45-27-41-59-57(49-29-13-7-14-30-49,50-31-15-8-16-32-50)51-33-17-9-18-34-51)43-25-26-44-62(48-56(4,5)6)46-28-42-60-58(52-35-19-10-20-36-52,53-37-21-11-22-38-53)54-39-23-12-24-40-54/h7-24,29-40,59-60H,25-28,41-48H2,1-6H3.
What are the key properties of N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine?
N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine has a molecular weight of 827.26 g/mol, XLogP of 12.41, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,2-dimethylpropyl)-N,N'-bis[3-(tritylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 11828900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).