1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine

C9H18N3O3PS — CID 87501494

IUPAC1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine
SMILESC=CC(N)OP(=O)(OC(N)C=C)SC(N)C=C
InChIInChI=1S/C9H18N3O3PS/c1-4-7(10)14-16(13,15-8(11)5-2)17-9(12)6-3/h4-9H,1-3,10-12H2
InChIKeyKENLRRKKHUIMBB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.27
Rot. Bonds9

About 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine

1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine (PubChem CID 87501494) has the molecular formula C9H18N3O3PS and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine.

Molecular Properties

Compound Name1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine
PubChem CID87501494
Molecular FormulaC9H18N3O3PS
Molecular Weight279.30 g/mol
Exact Mass279.08
IUPAC Name1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine
SMILESC=CC(N)OP(=O)(OC(N)C=C)SC(N)C=C
InChIInChI=1S/C9H18N3O3PS/c1-4-7(10)14-16(13,15-8(11)5-2)17-9(12)6-3/h4-9H,1-3,10-12H2
InChIKeyKENLRRKKHUIMBB-UHFFFAOYSA-N
XLogP1.27
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tris(1-aminoprop-2-enyl) phosphate
CID 87145012

Frequently Asked Questions

What is the IUPAC name of 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine?
The IUPAC name of 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine (CID 87501494) is 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine.
What is the SMILES notation for 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine?
The canonical SMILES for 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine is C=CC(N)OP(=O)(OC(N)C=C)SC(N)C=C.
What is the InChIKey of 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine?
The InChIKey is KENLRRKKHUIMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3O3PS/c1-4-7(10)14-16(13,15-8(11)5-2)17-9(12)6-3/h4-9H,1-3,10-12H2.
What are the key properties of 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine?
1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine has a molecular weight of 279.30 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-aminoprop-2-enoxy(1-aminoprop-2-enylsulfanyl)phosphoryl]oxyprop-2-en-1-amine is sourced from PubChem (CID 87501494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).