carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)

C33H43N2O5Y3-3 — CID 162239365

IUPACcarbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)
SMILESC=CCOCC(O)C[N+](C)(C)CCCn1c(=O)c2ccc3oc4ccccc4c4ccc(c1=O)c2c34.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C29H31N2O5.4CH3.3Y/c1-4-16-35-18-19(32)17-31(2,3)15-7-14-30-28(33)22-11-10-21-20-8-5-6-9-24(20)36-25-13-12-23(29(30)34)26(22)27(21)25;;;;;;;/h4-6,8-13,19,32H,1,7,14-18H2,2-3H3;4*1H3;;;/q+1;4*-1;;;
InChIKeyHYSZMVYIMULSEL-UHFFFAOYSA-N
MW814.43 g/mol
LogP5.68
Rot. Bonds10

About carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)

carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) (PubChem CID 162239365) has the molecular formula C33H43N2O5Y3-3 and a molecular weight of 814.43 g/mol. Its IUPAC name is carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium).

Molecular Properties

Compound Namecarbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)
PubChem CID162239365
Molecular FormulaC33H43N2O5Y3-3
Molecular Weight814.43 g/mol
Exact Mass814.04
IUPAC Namecarbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)
SMILESC=CCOCC(O)C[N+](C)(C)CCCn1c(=O)c2ccc3oc4ccccc4c4ccc(c1=O)c2c34.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C29H31N2O5.4CH3.3Y/c1-4-16-35-18-19(32)17-31(2,3)15-7-14-30-28(33)22-11-10-21-20-8-5-6-9-24(20)36-25-13-12-23(29(30)34)26(22)27(21)25;;;;;;;/h4-6,8-13,19,32H,1,7,14-18H2,2-3H3;4*1H3;;;/q+1;4*-1;;;
InChIKeyHYSZMVYIMULSEL-UHFFFAOYSA-N
XLogP5.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)?
The IUPAC name of carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) (CID 162239365) is carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium).
What is the SMILES notation for carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)?
The canonical SMILES for carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) is C=CCOCC(O)C[N+](C)(C)CCCn1c(=O)c2ccc3oc4ccccc4c4ccc(c1=O)c2c34.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].
What is the InChIKey of carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)?
The InChIKey is HYSZMVYIMULSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O5.4CH3.3Y/c1-4-16-35-18-19(32)17-31(2,3)15-7-14-30-28(33)22-11-10-21-20-8-5-6-9-24(20)36-25-13-12-23(29(30)34)26(22)27(21)25;;;;;;;/h4-6,8-13,19,32H,1,7,14-18H2,2-3H3;4*1H3;;;/q+1;4*-1;;;.
What are the key properties of carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium)?
carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) has a molecular weight of 814.43 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)propyl-(2-hydroxy-3-prop-2-enoxypropyl)-dimethylazanium;tris(yttrium) is sourced from PubChem (CID 162239365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).