5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine

C20H45NO5P2 — CID 87357487

IUPAC5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
SMILESCCCOC(CCN)(CCPCCC(OC)OC)CCPCCC(OC)OC
InChIInChI=1S/C20H45NO5P2/c1-6-13-26-20(9-12-21,10-16-27-14-7-18(22-2)23-3)11-17-28-15-8-19(24-4)25-5/h18-19,27-28H,6-17,21H2,1-5H3
InChIKeyCRRQWKOIRSAGSR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.66
Rot. Bonds21

About 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine

5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine (PubChem CID 87357487) has the molecular formula C20H45NO5P2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine.

Molecular Properties

Compound Name5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
PubChem CID87357487
Molecular FormulaC20H45NO5P2
Molecular Weight441.53 g/mol
Exact Mass441.28
IUPAC Name5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
SMILESCCCOC(CCN)(CCPCCC(OC)OC)CCPCCC(OC)OC
InChIInChI=1S/C20H45NO5P2/c1-6-13-26-20(9-12-21,10-16-27-14-7-18(22-2)23-3)11-17-28-15-8-19(24-4)25-5/h18-19,27-28H,6-17,21H2,1-5H3
InChIKeyCRRQWKOIRSAGSR-UHFFFAOYSA-N
XLogP3.66
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The IUPAC name of 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine (CID 87357487) is 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine.
What is the SMILES notation for 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The canonical SMILES for 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine is CCCOC(CCN)(CCPCCC(OC)OC)CCPCCC(OC)OC.
What is the InChIKey of 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The InChIKey is CRRQWKOIRSAGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45NO5P2/c1-6-13-26-20(9-12-21,10-16-27-14-7-18(22-2)23-3)11-17-28-15-8-19(24-4)25-5/h18-19,27-28H,6-17,21H2,1-5H3.
What are the key properties of 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine has a molecular weight of 441.53 g/mol, XLogP of 3.66, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine is sourced from PubChem (CID 87357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).