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2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide

C30H34N2O2P+ — CID 171770323

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C
InChIInChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1
InChIKeyDKKXHCMFLJLZGB-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.27
Rot. Bonds3

About 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide

2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide (PubChem CID 171770323) has the molecular formula C30H34N2O2P+ and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide.

Molecular Properties

Compound Name2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
PubChem CID171770323
Molecular FormulaC30H34N2O2P+
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C
InChIInChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1
InChIKeyDKKXHCMFLJLZGB-UHFFFAOYSA-N
XLogP3.27
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The IUPAC name of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide (CID 171770323) is 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide.
What is the SMILES notation for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The canonical SMILES for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide is CCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C.
What is the InChIKey of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The InChIKey is DKKXHCMFLJLZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1.
What are the key properties of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide has a molecular weight of 485.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide is sourced from PubChem (CID 171770323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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