1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide

C34H47N3O9 — CID 88622231

IUPAC1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide
SMILESO=C(NCCCCOCC1CO1)c1cc2ccccc2c(C(=O)NCCCCOCC2CO2)c1C(=O)NCCCCOCC1CO1
InChIInChI=1S/C34H47N3O9/c38-32(35-11-3-6-14-41-18-25-21-44-25)29-17-24-9-1-2-10-28(24)30(33(39)36-12-4-7-15-42-19-26-22-45-26)31(29)34(40)37-13-5-8-16-43-20-27-23-46-27/h1-2,9-10,17,25-27H,3-8,11-16,18-23H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyGEOGCPRRNKWPOK-UHFFFAOYSA-N
MW641.76 g/mol
LogP2.62
Rot. Bonds24

About 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide

1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide (PubChem CID 88622231) has the molecular formula C34H47N3O9 and a molecular weight of 641.76 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide
PubChem CID88622231
Molecular FormulaC34H47N3O9
Molecular Weight641.76 g/mol
Exact Mass641.33
IUPAC Name1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide
SMILESO=C(NCCCCOCC1CO1)c1cc2ccccc2c(C(=O)NCCCCOCC2CO2)c1C(=O)NCCCCOCC1CO1
InChIInChI=1S/C34H47N3O9/c38-32(35-11-3-6-14-41-18-25-21-44-25)29-17-24-9-1-2-10-28(24)30(33(39)36-12-4-7-15-42-19-26-22-45-26)31(29)34(40)37-13-5-8-16-43-20-27-23-46-27/h1-2,9-10,17,25-27H,3-8,11-16,18-23H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyGEOGCPRRNKWPOK-UHFFFAOYSA-N
XLogP2.62
TPSA152.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide with MolForge

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Related Compounds

N-[11-(anthracene-9-carbonylamino)undecyl]anthracene-9-carboxamide
CID 137492006
N,N'-bis[4-(oxiran-2-ylmethoxy)butyl]nonanediamide
CID 88622123
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
2-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide;hydrochloride
CID 119943995
3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide
CID 88621988
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61378454
N-[5-(oxiran-2-ylmethoxy)pentyl]prop-2-enamide
CID 18188386
N-[11-(naphthalene-1-carbonylamino)undecyl]naphthalene-1-carboxamide
CID 137492009
2-methyl-N-[5-(oxiran-2-ylmethoxy)pentyl]prop-2-enamide
CID 140901902
[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate
CID 54295024
N-[3-(cyclopropylmethoxy)propyl]-2-phenylquinoline-4-carboxamide
CID 31850076
5-benzyl-2-hydroxy-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 56503491

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide (CID 88622231) is 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide is O=C(NCCCCOCC1CO1)c1cc2ccccc2c(C(=O)NCCCCOCC2CO2)c1C(=O)NCCCCOCC1CO1.
What is the InChIKey of 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide?
The InChIKey is GEOGCPRRNKWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O9/c38-32(35-11-3-6-14-41-18-25-21-44-25)29-17-24-9-1-2-10-28(24)30(33(39)36-12-4-7-15-42-19-26-22-45-26)31(29)34(40)37-13-5-8-16-43-20-27-23-46-27/h1-2,9-10,17,25-27H,3-8,11-16,18-23H2,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide has a molecular weight of 641.76 g/mol, XLogP of 2.62, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris[4-(oxiran-2-ylmethoxy)butyl]naphthalene-1,2,3-tricarboxamide is sourced from PubChem (CID 88622231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).