3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide

C34H38N2O2P+ — CID 132548962

IUPAC3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide
SMILESCCOP1(=O)c2c(cc3c4c2CCCN4CCC3)C(c2ccccc2C)=c2cc3c4c(c21)CCC[N+]=4CCC3
InChIInChI=1S/C34H38N2O2P/c1-3-38-39(37)33-26-14-8-18-35-16-6-11-23(31(26)35)20-28(33)30(25-13-5-4-10-22(25)2)29-21-24-12-7-17-36-19-9-15-27(32(24)36)34(29)39/h4-5,10,13,20-21H,3,6-9,11-12,14-19H2,1-2H3/q+1
InChIKeyXKCOYJRMLCJCIG-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.90
Rot. Bonds3

About 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide

3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide (PubChem CID 132548962) has the molecular formula C34H38N2O2P+ and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide.

Molecular Properties

Compound Name3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide
PubChem CID132548962
Molecular FormulaC34H38N2O2P+
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide
SMILESCCOP1(=O)c2c(cc3c4c2CCCN4CCC3)C(c2ccccc2C)=c2cc3c4c(c21)CCC[N+]=4CCC3
InChIInChI=1S/C34H38N2O2P/c1-3-38-39(37)33-26-14-8-18-35-16-6-11-23(31(26)35)20-28(33)30(25-13-5-4-10-22(25)2)29-21-24-12-7-17-36-19-9-15-27(32(24)36)34(29)39/h4-5,10,13,20-21H,3,6-9,11-12,14-19H2,1-2H3/q+1
InChIKeyXKCOYJRMLCJCIG-UHFFFAOYSA-N
XLogP3.90
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.90
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 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide?
The IUPAC name of 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide (CID 132548962) is 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide.
What is the SMILES notation for 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide?
The canonical SMILES for 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide is CCOP1(=O)c2c(cc3c4c2CCCN4CCC3)C(c2ccccc2C)=c2cc3c4c(c21)CCC[N+]=4CCC3.
What is the InChIKey of 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide?
The InChIKey is XKCOYJRMLCJCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O2P/c1-3-38-39(37)33-26-14-8-18-35-16-6-11-23(31(26)35)20-28(33)30(25-13-5-4-10-22(25)2)29-21-24-12-7-17-36-19-9-15-27(32(24)36)34(29)39/h4-5,10,13,20-21H,3,6-9,11-12,14-19H2,1-2H3/q+1.
What are the key properties of 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide?
3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide has a molecular weight of 537.66 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-16-(2-methylphenyl)-23-aza-9-azonia-3λ5-phosphaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 3-oxide is sourced from PubChem (CID 132548962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).