N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine

C40H71N5O2 — CID 11082844

IUPACN'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C40H71N5O2/c1-46-39-25-13-11-23-37(39)35-44-33-21-9-7-19-31-42-29-17-5-3-15-27-41-28-16-4-6-18-30-43-32-20-8-10-22-34-45-36-38-24-12-14-26-40(38)47-2/h11-14,23-26,41-45H,3-10,15-22,27-36H2,1-2H3
InChIKeyHKYBWZTUVDWNCZ-UHFFFAOYSA-N
MW654.04 g/mol
LogP7.59
Rot. Bonds34

About N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine

N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine (PubChem CID 11082844) has the molecular formula C40H71N5O2 and a molecular weight of 654.04 g/mol. Its IUPAC name is N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine
PubChem CID11082844
Molecular FormulaC40H71N5O2
Molecular Weight654.04 g/mol
Exact Mass653.56
IUPAC NameN'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C40H71N5O2/c1-46-39-25-13-11-23-37(39)35-44-33-21-9-7-19-31-42-29-17-5-3-15-27-41-28-16-4-6-18-30-43-32-20-8-10-22-34-45-36-38-24-12-14-26-40(38)47-2/h11-14,23-26,41-45H,3-10,15-22,27-36H2,1-2H3
InChIKeyHKYBWZTUVDWNCZ-UHFFFAOYSA-N
XLogP7.59
TPSA78.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.04
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine?
The IUPAC name of N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine (CID 11082844) is N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine?
The canonical SMILES for N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine is COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC.
What is the InChIKey of N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine?
The InChIKey is HKYBWZTUVDWNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71N5O2/c1-46-39-25-13-11-23-37(39)35-44-33-21-9-7-19-31-42-29-17-5-3-15-27-41-28-16-4-6-18-30-43-32-20-8-10-22-34-45-36-38-24-12-14-26-40(38)47-2/h11-14,23-26,41-45H,3-10,15-22,27-36H2,1-2H3.
What are the key properties of N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine?
N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine has a molecular weight of 654.04 g/mol, XLogP of 7.59, 34 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(2-methoxyphenyl)methylamino]hexyl]-N-[6-[6-[(2-methoxyphenyl)methylamino]hexylamino]hexyl]hexane-1,6-diamine is sourced from PubChem (CID 11082844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).