N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride

C42H59ClN4O2 — CID 45262378

IUPACN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCOc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(CNCCCCCCNCc3ccccc3OC)cc2)cc1.Cl
InChIInChI=1S/C42H58N4O2.ClH/c1-47-41-17-9-7-15-39(41)33-45-29-13-5-3-11-27-43-31-35-19-23-37(24-20-35)38-25-21-36(22-26-38)32-44-28-12-4-6-14-30-46-34-40-16-8-10-18-42(40)48-2;/h7-10,15-26,43-46H,3-6,11-14,27-34H2,1-2H3;1H
InChIKeyHLROMLXPFIRDLV-UHFFFAOYSA-N
MW687.41 g/mol
LogP8.67
Rot. Bonds25

About N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride

N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 45262378) has the molecular formula C42H59ClN4O2 and a molecular weight of 687.41 g/mol. Its IUPAC name is N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride
PubChem CID45262378
Molecular FormulaC42H59ClN4O2
Molecular Weight687.41 g/mol
Exact Mass686.43
IUPAC NameN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCOc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(CNCCCCCCNCc3ccccc3OC)cc2)cc1.Cl
InChIInChI=1S/C42H58N4O2.ClH/c1-47-41-17-9-7-15-39(41)33-45-29-13-5-3-11-27-43-31-35-19-23-37(24-20-35)38-25-21-36(22-26-38)32-44-28-12-4-6-14-30-46-34-40-16-8-10-18-42(40)48-2;/h7-10,15-26,43-46H,3-6,11-14,27-34H2,1-2H3;1H
InChIKeyHLROMLXPFIRDLV-UHFFFAOYSA-N
XLogP8.67
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.41
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride (CID 45262378) is N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride is COc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(CNCCCCCCNCc3ccccc3OC)cc2)cc1.Cl.
What is the InChIKey of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is HLROMLXPFIRDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O2.ClH/c1-47-41-17-9-7-15-39(41)33-45-29-13-5-3-11-27-43-31-35-19-23-37(24-20-35)38-25-21-36(22-26-38)32-44-28-12-4-6-14-30-46-34-40-16-8-10-18-42(40)48-2;/h7-10,15-26,43-46H,3-6,11-14,27-34H2,1-2H3;1H.
What are the key properties of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride?
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 687.41 g/mol, XLogP of 8.67, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 45262378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).