N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine

C36H62N4O2 — CID 10929950

IUPACN,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1ccccc1CN(CCCCCCN)CCCCCCCCN(CCCCCCN)Cc1ccccc1OC
InChIInChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39(29-19-9-5-15-25-37)27-17-7-3-4-8-18-28-40(30-20-10-6-16-26-38)32-34-22-12-14-24-36(34)42-2/h11-14,21-24H,3-10,15-20,25-32,37-38H2,1-2H3
InChIKeyRHYIUHUONWWZJC-UHFFFAOYSA-N
MW582.92 g/mol
LogP7.39
Rot. Bonds27

About N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine

N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine (PubChem CID 10929950) has the molecular formula C36H62N4O2 and a molecular weight of 582.92 g/mol. Its IUPAC name is N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine
PubChem CID10929950
Molecular FormulaC36H62N4O2
Molecular Weight582.92 g/mol
Exact Mass582.49
IUPAC NameN,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1ccccc1CN(CCCCCCN)CCCCCCCCN(CCCCCCN)Cc1ccccc1OC
InChIInChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39(29-19-9-5-15-25-37)27-17-7-3-4-8-18-28-40(30-20-10-6-16-26-38)32-34-22-12-14-24-36(34)42-2/h11-14,21-24H,3-10,15-20,25-32,37-38H2,1-2H3
InChIKeyRHYIUHUONWWZJC-UHFFFAOYSA-N
XLogP7.39
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 57.39
H-Bond Donors ≤ 52
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,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine (CID 10929950) is N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine is COc1ccccc1CN(CCCCCCN)CCCCCCCCN(CCCCCCN)Cc1ccccc1OC.
What is the InChIKey of N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine?
The InChIKey is RHYIUHUONWWZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39(29-19-9-5-15-25-37)27-17-7-3-4-8-18-28-40(30-20-10-6-16-26-38)32-34-22-12-14-24-36(34)42-2/h11-14,21-24H,3-10,15-20,25-32,37-38H2,1-2H3.
What are the key properties of N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine?
N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine has a molecular weight of 582.92 g/mol, XLogP of 7.39, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-aminohexyl)-N,N'-bis[(2-methoxyphenyl)methyl]octane-1,8-diamine is sourced from PubChem (CID 10929950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).