bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride

C72H86Cl4N4O — CID 170908944

IUPACbis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1
InChIInChI=1S/2C36H40N2.4ClH.H2O/c2*1-3-13-29(14-4-1)17-7-9-23-37-27-33-21-11-19-31-26-36-32(25-35(31)33)20-12-22-34(36)28-38-24-10-8-18-30-15-5-2-6-16-30;;;;;/h2*1-6,11-16,19-22,25-26,37-38H,7-10,17-18,23-24,27-28H2;4*1H;1H2
InChIKeyHTYDZGAYJDBOPU-UHFFFAOYSA-N
MW1165.32 g/mol
LogP17.30
Rot. Bonds28

About bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride

bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride (PubChem CID 170908944) has the molecular formula C72H86Cl4N4O and a molecular weight of 1165.32 g/mol. Its IUPAC name is bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride
PubChem CID170908944
Molecular FormulaC72H86Cl4N4O
Molecular Weight1165.32 g/mol
Exact Mass1162.56
IUPAC Namebis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1
InChIInChI=1S/2C36H40N2.4ClH.H2O/c2*1-3-13-29(14-4-1)17-7-9-23-37-27-33-21-11-19-31-26-36-32(25-35(31)33)20-12-22-34(36)28-38-24-10-8-18-30-15-5-2-6-16-30;;;;;/h2*1-6,11-16,19-22,25-26,37-38H,7-10,17-18,23-24,27-28H2;4*1H;1H2
InChIKeyHTYDZGAYJDBOPU-UHFFFAOYSA-N
XLogP17.30
TPSA79.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.32
LogP ≤ 517.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-1-ylmethyl)-2-(4-phenylbutyl)hydrazine
CID 91166982
CID 59694789
CID 59694789
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338
[3-[(4-phenylbutylamino)methyl]phenyl]methanol
CID 107230381
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
7-methyl-N-(naphthalen-1-ylmethyl)octan-1-amine
CID 28528182
N'-(4-phenylbutyl)methanediamine;trihydrochloride
CID 140993872
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
N-[(2-methoxy-3-pyridinyl)methyl]-4-phenylbutan-1-amine
CID 114333213
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
CID 114333452

Frequently Asked Questions

What is the IUPAC name of bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride?
The IUPAC name of bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride (CID 170908944) is bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.O.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1.c1ccc(CCCCNCc2cccc3cc4c(CNCCCCc5ccccc5)cccc4cc23)cc1.
What is the InChIKey of bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride?
The InChIKey is HTYDZGAYJDBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H40N2.4ClH.H2O/c2*1-3-13-29(14-4-1)17-7-9-23-37-27-33-21-11-19-31-26-36-32(25-35(31)33)20-12-22-34(36)28-38-24-10-8-18-30-15-5-2-6-16-30;;;;;/h2*1-6,11-16,19-22,25-26,37-38H,7-10,17-18,23-24,27-28H2;4*1H;1H2.
What are the key properties of bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride?
bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride has a molecular weight of 1165.32 g/mol, XLogP of 17.30, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride is sourced from PubChem (CID 170908944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).