cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium

C36H35N2O5+ — CID 144685036

About cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium

cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium (PubChem CID 144685036) has the molecular formula C36H35N2O5+ and a molecular weight of 575.69 g/mol. Its IUPAC name is cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium
• PubChem CID: 144685036
• Molecular Formula: C36H35N2O5+
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.25
• IUPAC Name: cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/C3C=CC3)cc-2oc2cc(NC3C=CC3)c(C)cc12
• InChI: InChI=1S/C36H34N2O5/c1-21(2)35(39)41-15-16-42-36(40)27-14-6-5-13-26(27)34-28-17-22(3)30(37-24-9-7-10-24)19-32(28)43-33-20-31(23(4)18-29(33)34)38-25-11-8-12-25/h5-9,11,13-14,17-20,24-25,37H,1,10,12,15-16H2,2-4H3/p+1/b38-31+
• InChIKey: CRQKLLCFAPEJQM-KPITYXSVSA-O
• XLogP: 5.15
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium?

The IUPAC name of cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium (CID 144685036) is cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium.

What is the SMILES notation for cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium?

The canonical SMILES for cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium is C=C(C)C(=O)OCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/C3C=CC3)cc-2oc2cc(NC3C=CC3)c(C)cc12.

What is the InChIKey of cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium?

The InChIKey is CRQKLLCFAPEJQM-KPITYXSVSA-O. The full InChI is InChI=1S/C36H34N2O5/c1-21(2)35(39)41-15-16-42-36(40)27-14-6-5-13-26(27)34-28-17-22(3)30(37-24-9-7-10-24)19-32(28)43-33-20-31(23(4)18-29(33)34)38-25-11-8-12-25/h5-9,11,13-14,17-20,24-25,37H,1,10,12,15-16H2,2-4H3/p+1/b38-31+.

What are the key properties of cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium?

cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium has a molecular weight of 575.69 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium is sourced from PubChem (CID 144685036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).