hepta-1,6-dien-4-amine;phosphoric acid

C7H16NO4P — CID 87790614

IUPAChepta-1,6-dien-4-amine;phosphoric acid
SMILESC=CCC(N)CC=C.O=P(O)(O)O
InChIInChI=1S/C7H13N.H3O4P/c1-3-5-7(8)6-4-2;1-5(2,3)4/h3-4,7H,1-2,5-6,8H2;(H3,1,2,3,4)
InChIKeyVDEFDOGEJNRWHU-UHFFFAOYSA-N
MW209.18 g/mol
LogP0.54
Rot. Bonds4

About hepta-1,6-dien-4-amine;phosphoric acid

hepta-1,6-dien-4-amine;phosphoric acid (PubChem CID 87790614) has the molecular formula C7H16NO4P and a molecular weight of 209.18 g/mol. Its IUPAC name is hepta-1,6-dien-4-amine;phosphoric acid.

Molecular Properties

Compound Namehepta-1,6-dien-4-amine;phosphoric acid
PubChem CID87790614
Molecular FormulaC7H16NO4P
Molecular Weight209.18 g/mol
Exact Mass209.08
IUPAC Namehepta-1,6-dien-4-amine;phosphoric acid
SMILESC=CCC(N)CC=C.O=P(O)(O)O
InChIInChI=1S/C7H13N.H3O4P/c1-3-5-7(8)6-4-2;1-5(2,3)4/h3-4,7H,1-2,5-6,8H2;(H3,1,2,3,4)
InChIKeyVDEFDOGEJNRWHU-UHFFFAOYSA-N
XLogP0.54
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-aminohex-5-enoic acid
CID 22142027
pent-4-ene-1,2-diamine;silane
CID 174886622
(4S)-octa-1,7-dien-4-amine
CID 124537914
5-aminooct-7-en-1-ol
CID 130023332
(4S)-6-methylhept-1-en-4-amine
CID 55284878
4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
CID 19014017
3-prop-2-enylhex-5-enoylphosphonic acid
CID 87462460
6-methylideneoct-1-en-4-amine
CID 116660413
nona-1,8-dien-4-amine
CID 116660372
1-aminobut-3-enyl-hydroxy-oxophosphanium
CID 55289122
pent-4-en-2-ol;urea
CID 88650571
(2S)-2-aminopent-4-enal
CID 160694428

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-amine;phosphoric acid?
The IUPAC name of hepta-1,6-dien-4-amine;phosphoric acid (CID 87790614) is hepta-1,6-dien-4-amine;phosphoric acid.
What is the SMILES notation for hepta-1,6-dien-4-amine;phosphoric acid?
The canonical SMILES for hepta-1,6-dien-4-amine;phosphoric acid is C=CCC(N)CC=C.O=P(O)(O)O.
What is the InChIKey of hepta-1,6-dien-4-amine;phosphoric acid?
The InChIKey is VDEFDOGEJNRWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.H3O4P/c1-3-5-7(8)6-4-2;1-5(2,3)4/h3-4,7H,1-2,5-6,8H2;(H3,1,2,3,4).
What are the key properties of hepta-1,6-dien-4-amine;phosphoric acid?
hepta-1,6-dien-4-amine;phosphoric acid has a molecular weight of 209.18 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-amine;phosphoric acid is sourced from PubChem (CID 87790614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).