ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride

C42H80Cl2N2O — CID 70618744

IUPACethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)c1cccc(CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C42H78N2O.2ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44(39-40-34-33-35-41(38-40)42(43)45-6-3)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;;/h33-35,38,43H,4-32,36-37,39H2,1-3H3;2*1H/b43-42-;;
InChIKeyYPLPCJYDXKLMRH-HWDRCIJUSA-N
MW700.02 g/mol
LogP14.66
Rot. Bonds34

About ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride

ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride (PubChem CID 70618744) has the molecular formula C42H80Cl2N2O and a molecular weight of 700.02 g/mol. Its IUPAC name is ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
PubChem CID70618744
Molecular FormulaC42H80Cl2N2O
Molecular Weight700.02 g/mol
Exact Mass698.56
IUPAC Nameethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)c1cccc(CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C42H78N2O.2ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44(39-40-34-33-35-41(38-40)42(43)45-6-3)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;;/h33-35,38,43H,4-32,36-37,39H2,1-3H3;2*1H/b43-42-;;
InChIKeyYPLPCJYDXKLMRH-HWDRCIJUSA-N
XLogP14.66
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.02
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol
CID 57019954
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
CID 22996228
3-[(dihexadecylamino)methyl]-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
CID 12565128
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 55002214
N,N-dibenzyldodecan-1-amine
CID 11508874
4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide
CID 142064114
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride?
The IUPAC name of ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride (CID 70618744) is ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride.
What is the SMILES notation for ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride?
The canonical SMILES for ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride is Cl.Cl.[H]/N=C(\OCC)c1cccc(CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)c1.
What is the InChIKey of ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride?
The InChIKey is YPLPCJYDXKLMRH-HWDRCIJUSA-N. The full InChI is InChI=1S/C42H78N2O.2ClH/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44(39-40-34-33-35-41(38-40)42(43)45-6-3)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;;/h33-35,38,43H,4-32,36-37,39H2,1-3H3;2*1H/b43-42-;;.
What are the key properties of ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride?
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride has a molecular weight of 700.02 g/mol, XLogP of 14.66, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride is sourced from PubChem (CID 70618744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).