3-hydroxy-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

C32H34N2O2P+ — CID 132548961

IUPAC3-hydroxy-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
SMILESCc1ccccc1C1=c2cc3c4c(c2P(=O)(O)c2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H33N2O2P/c1-20-8-2-3-11-23(20)28-26-18-21-9-4-14-33-16-6-12-24(29(21)33)31(26)37(35,36)32-25-13-7-17-34-15-5-10-22(30(25)34)19-27(28)32/h2-3,8,11,18-19H,4-7,9-10,12-17H2,1H3/p+1
InChIKeyQIVVDHPUPGKQIC-UHFFFAOYSA-O
MW509.61 g/mol
LogP2.86
Rot. Bonds1

About 3-hydroxy-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-hydroxy-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 132548961) has the molecular formula C32H34N2O2P+ and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-hydroxy-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-hydroxy-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 CID132548961
Molecular FormulaC32H34N2O2P+
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name3-hydroxy-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
SMILESCc1ccccc1C1=c2cc3c4c(c2P(=O)(O)c2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H33N2O2P/c1-20-8-2-3-11-23(20)28-26-18-21-9-4-14-33-16-6-12-24(29(21)33)31(26)37(35,36)32-25-13-7-17-34-15-5-10-22(30(25)34)19-27(28)32/h2-3,8,11,18-19H,4-7,9-10,12-17H2,1H3/p+1
InChIKeyQIVVDHPUPGKQIC-UHFFFAOYSA-O
XLogP2.86
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxy-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-hydroxy-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 132548961) is 3-hydroxy-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-hydroxy-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-hydroxy-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 Cc1ccccc1C1=c2cc3c4c(c2P(=O)(O)c2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of 3-hydroxy-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 QIVVDHPUPGKQIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33N2O2P/c1-20-8-2-3-11-23(20)28-26-18-21-9-4-14-33-16-6-12-24(29(21)33)31(26)37(35,36)32-25-13-7-17-34-15-5-10-22(30(25)34)19-27(28)32/h2-3,8,11,18-19H,4-7,9-10,12-17H2,1H3/p+1.
What are the key properties of 3-hydroxy-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-hydroxy-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 509.61 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-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 132548961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).