N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine

C33H51N2O2P — CID 22909918

IUPACN-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(NC1CC(C)(C)N(C)C(C)(C)C1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C33H51N2O2P/c1-21-14-23-18-24-15-22(2)17-27(31(6,7)8)29(24)37-38(36-28(23)26(16-21)30(3,4)5)34-25-19-32(9,10)35(13)33(11,12)20-25/h14-17,25,34H,18-20H2,1-13H3
InChIKeyMEQIDBIMPFIBNF-UHFFFAOYSA-N
MW538.76 g/mol
LogP8.73
Rot. Bonds2

About N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine

N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine (PubChem CID 22909918) has the molecular formula C33H51N2O2P and a molecular weight of 538.76 g/mol. Its IUPAC name is N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine.

Molecular Properties

Compound NameN-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
PubChem CID22909918
Molecular FormulaC33H51N2O2P
Molecular Weight538.76 g/mol
Exact Mass538.37
IUPAC NameN-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(NC1CC(C)(C)N(C)C(C)(C)C1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C33H51N2O2P/c1-21-14-23-18-24-15-22(2)17-27(31(6,7)8)29(24)37-38(36-28(23)26(16-21)30(3,4)5)34-25-19-32(9,10)35(13)33(11,12)20-25/h14-17,25,34H,18-20H2,1-13H3
InChIKeyMEQIDBIMPFIBNF-UHFFFAOYSA-N
XLogP8.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 6365061
1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
CID 22607044
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
CID 101105136
N-tert-butyl-1,2,2,6,6-pentamethylpiperidin-4-amine
CID 121450520
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 140526541
CID 59444465
CID 59444465
2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol
CID 23419871
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522

Frequently Asked Questions

What is the IUPAC name of N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine?
The IUPAC name of N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine (CID 22909918) is N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine.
What is the SMILES notation for N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine?
The canonical SMILES for N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine is Cc1cc2c(c(C(C)(C)C)c1)OP(NC1CC(C)(C)N(C)C(C)(C)C1)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine?
The InChIKey is MEQIDBIMPFIBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N2O2P/c1-21-14-23-18-24-15-22(2)17-27(31(6,7)8)29(24)37-38(36-28(23)26(16-21)30(3,4)5)34-25-19-32(9,10)35(13)33(11,12)20-25/h14-17,25,34H,18-20H2,1-13H3.
What are the key properties of N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine?
N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine has a molecular weight of 538.76 g/mol, XLogP of 8.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine is sourced from PubChem (CID 22909918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).