[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid

C18H34N2O8P2 — CID 134429982

IUPAC[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid
SMILESC=CC(=O)N(CCC)CCN(CCCCCCC(P(=O)(O)O)P(=O)(O)O)C(=O)C=C
InChIInChI=1S/C18H34N2O8P2/c1-4-12-19(16(21)5-2)14-15-20(17(22)6-3)13-10-8-7-9-11-18(29(23,24)25)30(26,27)28/h5-6,18H,2-4,7-15H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyWJZLXXSRFHBPPO-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.06
Rot. Bonds16

About [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid

[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid (PubChem CID 134429982) has the molecular formula C18H34N2O8P2 and a molecular weight of 468.42 g/mol. Its IUPAC name is [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid
PubChem CID134429982
Molecular FormulaC18H34N2O8P2
Molecular Weight468.42 g/mol
Exact Mass468.18
IUPAC Name[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid
SMILESC=CC(=O)N(CCC)CCN(CCCCCCC(P(=O)(O)O)P(=O)(O)O)C(=O)C=C
InChIInChI=1S/C18H34N2O8P2/c1-4-12-19(16(21)5-2)14-15-20(17(22)6-3)13-10-8-7-9-11-18(29(23,24)25)30(26,27)28/h5-6,18H,2-4,7-15H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyWJZLXXSRFHBPPO-UHFFFAOYSA-N
XLogP2.06
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(5,5-difluoropentyl)-N-propylprop-2-enamide
CID 89357676
N-butyl-N-(5,5-difluoropentyl)prop-2-enamide
CID 89352114
N-(6-phosphoroso-6-phosphorosooxyhexyl)-N-propylprop-2-enamide
CID 131970660
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241
N-(3-aminopropyl)-N-propylprop-2-enamide
CID 150203035
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate
CID 23132169
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
N,N-bis(5-hydroxypentyl)prop-2-enamide
CID 87130034
9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid?
The IUPAC name of [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid (CID 134429982) is [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid?
The canonical SMILES for [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid is C=CC(=O)N(CCC)CCN(CCCCCCC(P(=O)(O)O)P(=O)(O)O)C(=O)C=C.
What is the InChIKey of [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid?
The InChIKey is WJZLXXSRFHBPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8P2/c1-4-12-19(16(21)5-2)14-15-20(17(22)6-3)13-10-8-7-9-11-18(29(23,24)25)30(26,27)28/h5-6,18H,2-4,7-15H2,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid?
[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid has a molecular weight of 468.42 g/mol, XLogP of 2.06, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid is sourced from PubChem (CID 134429982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).