2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide

C29H32N2O2P+ — CID 175638111

IUPAC2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CC4)CC(C)N3C
InChIInChI=1S/C29H32N2O2P/c1-6-33-34(32)27-16-25-20(11-12-30(25)4)14-23(27)29(22-10-8-7-9-18(22)2)24-15-21-13-19(3)31(5)26(21)17-28(24)34/h7-10,14-17,19H,6,11-13H2,1-5H3/q+1
InChIKeyATFRVXWYJFYIAW-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.88
Rot. Bonds3

About 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide

2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide (PubChem CID 175638111) has the molecular formula C29H32N2O2P+ and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide.

Molecular Properties

Compound Name2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide
PubChem CID175638111
Molecular FormulaC29H32N2O2P+
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CC4)CC(C)N3C
InChIInChI=1S/C29H32N2O2P/c1-6-33-34(32)27-16-25-20(11-12-30(25)4)14-23(27)29(22-10-8-7-9-18(22)2)24-15-21-13-19(3)31(5)26(21)17-28(24)34/h7-10,14-17,19H,6,11-13H2,1-5H3/q+1
InChIKeyATFRVXWYJFYIAW-UHFFFAOYSA-N
XLogP2.88
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.88
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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Related Compounds

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
2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide
CID 171770358
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CID 174545323
CID 174545323
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide?
The IUPAC name of 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide (CID 175638111) is 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide.
What is the SMILES notation for 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide?
The canonical SMILES for 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide is CCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CC4)CC(C)N3C.
What is the InChIKey of 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide?
The InChIKey is ATFRVXWYJFYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2P/c1-6-33-34(32)27-16-25-20(11-12-30(25)4)14-23(27)29(22-10-8-7-9-18(22)2)24-15-21-13-19(3)31(5)26(21)17-28(24)34/h7-10,14-17,19H,6,11-13H2,1-5H3/q+1.
What are the key properties of 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide?
2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide has a molecular weight of 471.56 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6,17,18-trimethyl-12-(2-methylphenyl)-18-aza-6-azonia-2λ5-phosphapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene 2-oxide is sourced from PubChem (CID 175638111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).