N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride

C52H102Cl2N2 — CID 173320514

IUPACN-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride
SMILESCCCCCCCCCC(C)N(Cc1ccccc1CN(C(C)CCCCCCCCC)C(C)CCCCCCCCC)C(C)CCCCCCCCC.Cl.Cl
InChIInChI=1S/C52H100N2.2ClH/c1-9-13-17-21-25-29-33-39-47(5)53(48(6)40-34-30-26-22-18-14-10-2)45-51-43-37-38-44-52(51)46-54(49(7)41-35-31-27-23-19-15-11-3)50(8)42-36-32-28-24-20-16-12-4;;/h37-38,43-44,47-50H,9-36,39-42,45-46H2,1-8H3;2*1H
InChIKeyAPFIWZVWGMLSCM-UHFFFAOYSA-N
MW826.31 g/mol
LogP18.25
Rot. Bonds40

About N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride

N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride (PubChem CID 173320514) has the molecular formula C52H102Cl2N2 and a molecular weight of 826.31 g/mol. Its IUPAC name is N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride
PubChem CID173320514
Molecular FormulaC52H102Cl2N2
Molecular Weight826.31 g/mol
Exact Mass824.74
IUPAC NameN-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride
SMILESCCCCCCCCCC(C)N(Cc1ccccc1CN(C(C)CCCCCCCCC)C(C)CCCCCCCCC)C(C)CCCCCCCCC.Cl.Cl
InChIInChI=1S/C52H100N2.2ClH/c1-9-13-17-21-25-29-33-39-47(5)53(48(6)40-34-30-26-22-18-14-10-2)45-51-43-37-38-44-52(51)46-54(49(7)41-35-31-27-23-19-15-11-3)50(8)42-36-32-28-24-20-16-12-4;;/h37-38,43-44,47-50H,9-36,39-42,45-46H2,1-8H3;2*1H
InChIKeyAPFIWZVWGMLSCM-UHFFFAOYSA-N
XLogP18.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.31
LogP ≤ 518.25
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride?
The IUPAC name of N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride (CID 173320514) is N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride.
What is the SMILES notation for N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride?
The canonical SMILES for N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride is CCCCCCCCCC(C)N(Cc1ccccc1CN(C(C)CCCCCCCCC)C(C)CCCCCCCCC)C(C)CCCCCCCCC.Cl.Cl.
What is the InChIKey of N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride?
The InChIKey is APFIWZVWGMLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2.2ClH/c1-9-13-17-21-25-29-33-39-47(5)53(48(6)40-34-30-26-22-18-14-10-2)45-51-43-37-38-44-52(51)46-54(49(7)41-35-31-27-23-19-15-11-3)50(8)42-36-32-28-24-20-16-12-4;;/h37-38,43-44,47-50H,9-36,39-42,45-46H2,1-8H3;2*1H.
What are the key properties of N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride?
N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride has a molecular weight of 826.31 g/mol, XLogP of 18.25, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride is sourced from PubChem (CID 173320514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).