N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine

C36H40N2O2 — CID 44531750

IUPACN,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
SMILESC#CCCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCCC#C)ccc2ccccc12
InChIInChI=1S/C36H40N2O2/c1-3-5-25-39-35-21-19-29-15-9-11-17-31(29)33(35)27-37-23-13-7-8-14-24-38-28-34-32-18-12-10-16-30(32)20-22-36(34)40-26-6-4-2/h1-2,9-12,15-22,37-38H,5-8,13-14,23-28H2
InChIKeyFUQJMKMIAJPYDR-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.24
Rot. Bonds17

About N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine

N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine (PubChem CID 44531750) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
PubChem CID44531750
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC NameN,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
SMILESC#CCCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCCC#C)ccc2ccccc12
InChIInChI=1S/C36H40N2O2/c1-3-5-25-39-35-21-19-29-15-9-11-17-31(29)33(35)27-37-23-13-7-8-14-24-38-28-34-32-18-12-10-16-30(32)20-22-36(34)40-26-6-4-2/h1-2,9-12,15-22,37-38H,5-8,13-14,23-28H2
InChIKeyFUQJMKMIAJPYDR-UHFFFAOYSA-N
XLogP7.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine (CID 44531750) is N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine is C#CCCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCCC#C)ccc2ccccc12.
What is the InChIKey of N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The InChIKey is FUQJMKMIAJPYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-3-5-25-39-35-21-19-29-15-9-11-17-31(29)33(35)27-37-23-13-7-8-14-24-38-28-34-32-18-12-10-16-30(32)20-22-36(34)40-26-6-4-2/h1-2,9-12,15-22,37-38H,5-8,13-14,23-28H2.
What are the key properties of N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine has a molecular weight of 532.73 g/mol, XLogP of 7.24, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2-but-3-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 44531750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).