hex-5-ene-1,1-diamine;methylphosphonic acid

C10H34N2O12P4 — CID 21397790

IUPAChex-5-ene-1,1-diamine;methylphosphonic acid
SMILESC=CCCCC(N)N.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O
InChIInChI=1S/C6H14N2.4CH5O3P/c1-2-3-4-5-6(7)8;4*1-5(2,3)4/h2,6H,1,3-5,7-8H2;4*1H3,(H2,2,3,4)
InChIKeyUYTCUPFDNQUGGA-UHFFFAOYSA-N
MW498.28 g/mol
LogP-0.24
Rot. Bonds4

About hex-5-ene-1,1-diamine;methylphosphonic acid

hex-5-ene-1,1-diamine;methylphosphonic acid (PubChem CID 21397790) has the molecular formula C10H34N2O12P4 and a molecular weight of 498.28 g/mol. Its IUPAC name is hex-5-ene-1,1-diamine;methylphosphonic acid.

Molecular Properties

Compound Namehex-5-ene-1,1-diamine;methylphosphonic acid
PubChem CID21397790
Molecular FormulaC10H34N2O12P4
Molecular Weight498.28 g/mol
Exact Mass498.11
IUPAC Namehex-5-ene-1,1-diamine;methylphosphonic acid
SMILESC=CCCCC(N)N.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O
InChIInChI=1S/C6H14N2.4CH5O3P/c1-2-3-4-5-6(7)8;4*1-5(2,3)4/h2,6H,1,3-5,7-8H2;4*1H3,(H2,2,3,4)
InChIKeyUYTCUPFDNQUGGA-UHFFFAOYSA-N
XLogP-0.24
TPSA282.16 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 510
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octadec-17-ene-1,1-diamine
CID 87111501
(2R)-2-aminohept-6-enoic acid
CID 71352792
(4S)-non-8-en-4-amine
CID 10678342
hexadec-1-ene;phosphoric acid
CID 172734744
(4R)-non-8-en-4-amine
CID 10796847
nona-1,8-dien-4-amine
CID 116660372
sodium;hexane-1,1-diamine;hydride;phosphoric acid
CID 175253619
but-3-enyl(methyl)phosphinic acid;hex-5-enyl(methyl)phosphinic acid
CID 159912714
2-methylnon-8-en-4-amine
CID 11829678
10-aminoundec-1-en-6-one
CID 116610182
2-acetylhept-6-enoic acid
CID 14867645
1-acetyloxyhex-5-enyl acetate
CID 15000176

Frequently Asked Questions

What is the IUPAC name of hex-5-ene-1,1-diamine;methylphosphonic acid?
The IUPAC name of hex-5-ene-1,1-diamine;methylphosphonic acid (CID 21397790) is hex-5-ene-1,1-diamine;methylphosphonic acid.
What is the SMILES notation for hex-5-ene-1,1-diamine;methylphosphonic acid?
The canonical SMILES for hex-5-ene-1,1-diamine;methylphosphonic acid is C=CCCCC(N)N.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.
What is the InChIKey of hex-5-ene-1,1-diamine;methylphosphonic acid?
The InChIKey is UYTCUPFDNQUGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.4CH5O3P/c1-2-3-4-5-6(7)8;4*1-5(2,3)4/h2,6H,1,3-5,7-8H2;4*1H3,(H2,2,3,4).
What are the key properties of hex-5-ene-1,1-diamine;methylphosphonic acid?
hex-5-ene-1,1-diamine;methylphosphonic acid has a molecular weight of 498.28 g/mol, XLogP of -0.24, 4 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ene-1,1-diamine;methylphosphonic acid is sourced from PubChem (CID 21397790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).