2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol

C32H46N2O5P+ — CID 135294175

IUPAC2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol
SMILESCCOP(=O)(CCO)C1=c2cc3c(cc2C(C)(C)c2cc4c(cc21)CCCN4CCOC)=[N+](CCOC)CCC3
InChIInChI=1S/C32H46N2O5P/c1-6-39-40(36,18-15-35)31-25-19-23-9-7-11-33(13-16-37-4)29(23)21-27(25)32(2,3)28-22-30-24(20-26(28)31)10-8-12-34(30)14-17-38-5/h19-22,35H,6-18H2,1-5H3/q+1
InChIKeyJYAANQSXNSNDIY-UHFFFAOYSA-N
MW569.70 g/mol
LogP3.27
Rot. Bonds11

About 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol

2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol (PubChem CID 135294175) has the molecular formula C32H46N2O5P+ and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol.

Molecular Properties

Compound Name2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol
PubChem CID135294175
Molecular FormulaC32H46N2O5P+
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Name2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol
SMILESCCOP(=O)(CCO)C1=c2cc3c(cc2C(C)(C)c2cc4c(cc21)CCCN4CCOC)=[N+](CCOC)CCC3
InChIInChI=1S/C32H46N2O5P/c1-6-39-40(36,18-15-35)31-25-19-23-9-7-11-33(13-16-37-4)29(23)21-27(25)32(2,3)28-22-30-24(20-26(28)31)10-8-12-34(30)14-17-38-5/h19-22,35H,6-18H2,1-5H3/q+1
InChIKeyJYAANQSXNSNDIY-UHFFFAOYSA-N
XLogP3.27
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol?
The IUPAC name of 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol (CID 135294175) is 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol.
What is the SMILES notation for 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol?
The canonical SMILES for 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol is CCOP(=O)(CCO)C1=c2cc3c(cc2C(C)(C)c2cc4c(cc21)CCCN4CCOC)=[N+](CCOC)CCC3.
What is the InChIKey of 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol?
The InChIKey is JYAANQSXNSNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5P/c1-6-39-40(36,18-15-35)31-25-19-23-9-7-11-33(13-16-37-4)29(23)21-27(25)32(2,3)28-22-30-24(20-26(28)31)10-8-12-34(30)14-17-38-5/h19-22,35H,6-18H2,1-5H3/q+1.
What are the key properties of 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol?
2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol has a molecular weight of 569.70 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,20-bis(2-methoxyethyl)-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-ethoxyphosphoryl]ethanol is sourced from PubChem (CID 135294175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).