methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate

C19H33N5O8P2 — CID 140554042

IUPACmethyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC/C(C)=C/CC/C(C)=C/CC(P(=O)(ON)ON)P(=O)(ON)ON
InChIInChI=1S/C19H33N5O8P2/c1-14(11-12-18(33(26,29-20)30-21)34(27,31-22)32-23)7-6-8-15(2)13-24-17-10-5-4-9-16(17)19(25)28-3/h4-5,8-11,18,24H,6-7,12-13,20-23H2,1-3H3/b14-11+,15-8+
InChIKeyBVVJUOYCMAMXTF-GGQZXFEVSA-N
MW521.45 g/mol
LogP3.22
Rot. Bonds15

About methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate

methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate (PubChem CID 140554042) has the molecular formula C19H33N5O8P2 and a molecular weight of 521.45 g/mol. Its IUPAC name is methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate
PubChem CID140554042
Molecular FormulaC19H33N5O8P2
Molecular Weight521.45 g/mol
Exact Mass521.18
IUPAC Namemethyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC/C(C)=C/CC/C(C)=C/CC(P(=O)(ON)ON)P(=O)(ON)ON
InChIInChI=1S/C19H33N5O8P2/c1-14(11-12-18(33(26,29-20)30-21)34(27,31-22)32-23)7-6-8-15(2)13-24-17-10-5-4-9-16(17)19(25)28-3/h4-5,8-11,18,24H,6-7,12-13,20-23H2,1-3H3/b14-11+,15-8+
InChIKeyBVVJUOYCMAMXTF-GGQZXFEVSA-N
XLogP3.22
TPSA213.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate (CID 140554042) is methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate is COC(=O)c1ccccc1NC/C(C)=C/CC/C(C)=C/CC(P(=O)(ON)ON)P(=O)(ON)ON.
What is the InChIKey of methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate?
The InChIKey is BVVJUOYCMAMXTF-GGQZXFEVSA-N. The full InChI is InChI=1S/C19H33N5O8P2/c1-14(11-12-18(33(26,29-20)30-21)34(27,31-22)32-23)7-6-8-15(2)13-24-17-10-5-4-9-16(17)19(25)28-3/h4-5,8-11,18,24H,6-7,12-13,20-23H2,1-3H3/b14-11+,15-8+.
What are the key properties of methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate?
methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate has a molecular weight of 521.45 g/mol, XLogP of 3.22, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate is sourced from PubChem (CID 140554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).