N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine

C32H58N4O2 — CID 10369736

IUPACN,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine
SMILESCc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1
InChIInChI=1S/C32H58N4O2/c1-29-17-19-31(37-29)27-35-25-15-9-7-13-23-33-21-11-5-3-4-6-12-22-34-24-14-8-10-16-26-36-28-32-20-18-30(2)38-32/h17-20,33-36H,3-16,21-28H2,1-2H3
InChIKeyGECJOPJJDDNQIZ-UHFFFAOYSA-N
MW530.84 g/mol
LogP7.01
Rot. Bonds27

About N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine

N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine (PubChem CID 10369736) has the molecular formula C32H58N4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine
PubChem CID10369736
Molecular FormulaC32H58N4O2
Molecular Weight530.84 g/mol
Exact Mass530.46
IUPAC NameN,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine
SMILESCc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1
InChIInChI=1S/C32H58N4O2/c1-29-17-19-31(37-29)27-35-25-15-9-7-13-23-33-21-11-5-3-4-6-12-22-34-24-14-8-10-16-26-36-28-32-20-18-30(2)38-32/h17-20,33-36H,3-16,21-28H2,1-2H3
InChIKeyGECJOPJJDDNQIZ-UHFFFAOYSA-N
XLogP7.01
TPSA74.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 57.01
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,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine (CID 10369736) is N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine is Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1.
What is the InChIKey of N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine?
The InChIKey is GECJOPJJDDNQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N4O2/c1-29-17-19-31(37-29)27-35-25-15-9-7-13-23-33-21-11-5-3-4-6-12-22-34-24-14-8-10-16-26-36-28-32-20-18-30(2)38-32/h17-20,33-36H,3-16,21-28H2,1-2H3.
What are the key properties of N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine?
N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine has a molecular weight of 530.84 g/mol, XLogP of 7.01, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-[(5-methylfuran-2-yl)methylamino]hexyl]octane-1,8-diamine is sourced from PubChem (CID 10369736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).