3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione

C32H38N2O8 — CID 139039602

IUPAC3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2c3ccccc3cc3ccccc23)c(NC[C@H]2COCCOCCOCCOCCOCCO2)c1=O
InChIInChI=1S/C32H38N2O8/c35-31-29(33-20-25-22-41-16-15-39-12-11-37-9-10-38-13-14-40-17-18-42-25)30(32(31)36)34-21-28-26-7-3-1-5-23(26)19-24-6-2-4-8-27(24)28/h1-8,19,25,33-34H,9-18,20-22H2/t25-/m0/s1
InChIKeyVKCLPVCMPHHRFP-VWLOTQADSA-N
MW578.66 g/mol
LogP3.09
Rot. Bonds6

About 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione

3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 139039602) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID139039602
Molecular FormulaC32H38N2O8
Molecular Weight578.66 g/mol
Exact Mass578.26
IUPAC Name3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2c3ccccc3cc3ccccc23)c(NC[C@H]2COCCOCCOCCOCCOCCO2)c1=O
InChIInChI=1S/C32H38N2O8/c35-31-29(33-20-25-22-41-16-15-39-12-11-37-9-10-38-13-14-40-17-18-42-25)30(32(31)36)34-21-28-26-7-3-1-5-23(26)19-24-6-2-4-8-27(24)28/h1-8,19,25,33-34H,9-18,20-22H2/t25-/m0/s1
InChIKeyVKCLPVCMPHHRFP-VWLOTQADSA-N
XLogP3.09
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

1-[(1,4-dioxan-2-ylmethylamino)methyl]naphthalen-2-ol
CID 61023804
4-(1,4-dioxan-2-ylmethylamino)-1-methylquinolin-2-one
CID 81243675
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
CID 115550175
N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine
CID 54893517
2-(anthracen-9-ylmethyl)oxirane
CID 54367420
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
N-(1,4-dioxan-2-ylmethyl)quinoxalin-2-amine
CID 47292946
6-N-(1,4-dioxan-2-ylmethyl)pyridine-2,6-diamine
CID 80647845
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
3,5-dichloro-6-N-(1,4-dioxan-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102756439

Frequently Asked Questions

What is the IUPAC name of 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione (CID 139039602) is 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2c3ccccc3cc3ccccc23)c(NC[C@H]2COCCOCCOCCOCCOCCO2)c1=O.
What is the InChIKey of 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is VKCLPVCMPHHRFP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38N2O8/c35-31-29(33-20-25-22-41-16-15-39-12-11-37-9-10-38-13-14-40-17-18-42-25)30(32(31)36)34-21-28-26-7-3-1-5-23(26)19-24-6-2-4-8-27(24)28/h1-8,19,25,33-34H,9-18,20-22H2/t25-/m0/s1.
What are the key properties of 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 578.66 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anthracen-9-ylmethylamino)-4-[[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139039602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).