N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

C21H24NO3P — CID 58600382

IUPACN-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
SMILESCOP(=O)(OC)N(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H24NO3P/c1-22(26(23,24-2)25-3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21/h4-7,9-15H,8,16H2,1-3H3
InChIKeyZOXXPUNHRWQECN-UHFFFAOYSA-N
MW369.40 g/mol
LogP5.32
Rot. Bonds6

About N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine (PubChem CID 58600382) has the molecular formula C21H24NO3P and a molecular weight of 369.40 g/mol. Its IUPAC name is N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.

Molecular Properties

Compound NameN-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
PubChem CID58600382
Molecular FormulaC21H24NO3P
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
SMILESCOP(=O)(OC)N(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H24NO3P/c1-22(26(23,24-2)25-3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21/h4-7,9-15H,8,16H2,1-3H3
InChIKeyZOXXPUNHRWQECN-UHFFFAOYSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?
The IUPAC name of N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine (CID 58600382) is N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.
What is the SMILES notation for N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?
The canonical SMILES for N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine is COP(=O)(OC)N(C)CCC=C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?
The InChIKey is ZOXXPUNHRWQECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3P/c1-22(26(23,24-2)25-3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21/h4-7,9-15H,8,16H2,1-3H3.
What are the key properties of N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?
N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine has a molecular weight of 369.40 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine is sourced from PubChem (CID 58600382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).