N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride

C60H118Cl2N2 — CID 173275062

IUPACN-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride
SMILESCCCCCCCCCCCC(C)N(Cc1ccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)cc1)C(C)CCCCCCCCCCC.Cl.Cl
InChIInChI=1S/C60H116N2.2ClH/c1-9-13-17-21-25-29-33-37-41-45-55(5)61(56(6)46-42-38-34-30-26-22-18-14-10-2)53-59-49-51-60(52-50-59)54-62(57(7)47-43-39-35-31-27-23-19-15-11-3)58(8)48-44-40-36-32-28-24-20-16-12-4;;/h49-52,55-58H,9-48,53-54H2,1-8H3;2*1H
InChIKeyFBLVWUBOYIGOTP-UHFFFAOYSA-N
MW938.52 g/mol
LogP21.37
Rot. Bonds48

About N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride

N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride (PubChem CID 173275062) has the molecular formula C60H118Cl2N2 and a molecular weight of 938.52 g/mol. Its IUPAC name is N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride
PubChem CID173275062
Molecular FormulaC60H118Cl2N2
Molecular Weight938.52 g/mol
Exact Mass936.87
IUPAC NameN-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride
SMILESCCCCCCCCCCCC(C)N(Cc1ccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)cc1)C(C)CCCCCCCCCCC.Cl.Cl
InChIInChI=1S/C60H116N2.2ClH/c1-9-13-17-21-25-29-33-37-41-45-55(5)61(56(6)46-42-38-34-30-26-22-18-14-10-2)53-59-49-51-60(52-50-59)54-62(57(7)47-43-39-35-31-27-23-19-15-11-3)58(8)48-44-40-36-32-28-24-20-16-12-4;;/h49-52,55-58H,9-48,53-54H2,1-8H3;2*1H
InChIKeyFBLVWUBOYIGOTP-UHFFFAOYSA-N
XLogP21.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.52
LogP ≤ 521.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158425503
N,N-dimethylnonadecan-2-amine;hydrochloride
CID 175046684
N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
CID 175193055
N,N-di(tridecan-2-yl)tridecan-2-amine
CID 87098451
N,N-di(nonadecan-2-yl)nonadecan-2-amine
CID 19594136
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CID 43747151

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride?
The IUPAC name of N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride (CID 173275062) is N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride.
What is the SMILES notation for N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride?
The canonical SMILES for N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride is CCCCCCCCCCCC(C)N(Cc1ccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)cc1)C(C)CCCCCCCCCCC.Cl.Cl.
What is the InChIKey of N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride?
The InChIKey is FBLVWUBOYIGOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116N2.2ClH/c1-9-13-17-21-25-29-33-37-41-45-55(5)61(56(6)46-42-38-34-30-26-22-18-14-10-2)53-59-49-51-60(52-50-59)54-62(57(7)47-43-39-35-31-27-23-19-15-11-3)58(8)48-44-40-36-32-28-24-20-16-12-4;;/h49-52,55-58H,9-48,53-54H2,1-8H3;2*1H.
What are the key properties of N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride?
N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride has a molecular weight of 938.52 g/mol, XLogP of 21.37, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride is sourced from PubChem (CID 173275062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).