N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine

C24H50N2O5 — CID 12838862

IUPACN-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCC1COCCOCC(CNCCCCCC)OCCOCCO1
InChIInChI=1S/C24H50N2O5/c1-3-5-7-9-11-25-19-23-21-28-13-14-29-22-24(20-26-12-10-8-6-4-2)31-18-16-27-15-17-30-23/h23-26H,3-22H2,1-2H3
InChIKeyDSMAOVDVEZIILW-UHFFFAOYSA-N
MW446.67 g/mol
LogP3.16
Rot. Bonds14

About N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine

N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine (PubChem CID 12838862) has the molecular formula C24H50N2O5 and a molecular weight of 446.67 g/mol. Its IUPAC name is N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine
PubChem CID12838862
Molecular FormulaC24H50N2O5
Molecular Weight446.67 g/mol
Exact Mass446.37
IUPAC NameN-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCC1COCCOCC(CNCCCCCC)OCCOCCO1
InChIInChI=1S/C24H50N2O5/c1-3-5-7-9-11-25-19-23-21-28-13-14-29-22-24(20-26-12-10-8-6-4-2)31-18-16-27-15-17-30-23/h23-26H,3-22H2,1-2H3
InChIKeyDSMAOVDVEZIILW-UHFFFAOYSA-N
XLogP3.16
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine?
The IUPAC name of N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine (CID 12838862) is N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine?
The canonical SMILES for N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine is CCCCCCNCC1COCCOCC(CNCCCCCC)OCCOCCO1.
What is the InChIKey of N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine?
The InChIKey is DSMAOVDVEZIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O5/c1-3-5-7-9-11-25-19-23-21-28-13-14-29-22-24(20-26-12-10-8-6-4-2)31-18-16-27-15-17-30-23/h23-26H,3-22H2,1-2H3.
What are the key properties of N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine?
N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine has a molecular weight of 446.67 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine is sourced from PubChem (CID 12838862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).