5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid

C11H30N3O4P — CID 54606896

IUPAC5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid
SMILESCC(C)(N)CCC(C)(C)NCCCN.O=P(O)(O)O
InChIInChI=1S/C11H27N3.H3O4P/c1-10(2,13)6-7-11(3,4)14-9-5-8-12;1-5(2,3)4/h14H,5-9,12-13H2,1-4H3;(H3,1,2,3,4)
InChIKeyVTPSTVIXKXSJQT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.29
Rot. Bonds7

About 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid

5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid (PubChem CID 54606896) has the molecular formula C11H30N3O4P and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid.

Molecular Properties

Compound Name5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid
PubChem CID54606896
Molecular FormulaC11H30N3O4P
Molecular Weight299.35 g/mol
Exact Mass299.20
IUPAC Name5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid
SMILESCC(C)(N)CCC(C)(C)NCCCN.O=P(O)(O)O
InChIInChI=1S/C11H27N3.H3O4P/c1-10(2,13)6-7-11(3,4)14-9-5-8-12;1-5(2,3)4/h14H,5-9,12-13H2,1-4H3;(H3,1,2,3,4)
InChIKeyVTPSTVIXKXSJQT-UHFFFAOYSA-N
XLogP0.29
TPSA141.83 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.35
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid?
The IUPAC name of 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid (CID 54606896) is 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid.
What is the SMILES notation for 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid?
The canonical SMILES for 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid is CC(C)(N)CCC(C)(C)NCCCN.O=P(O)(O)O.
What is the InChIKey of 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid?
The InChIKey is VTPSTVIXKXSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3.H3O4P/c1-10(2,13)6-7-11(3,4)14-9-5-8-12;1-5(2,3)4/h14H,5-9,12-13H2,1-4H3;(H3,1,2,3,4).
What are the key properties of 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid?
5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid has a molecular weight of 299.35 g/mol, XLogP of 0.29, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid is sourced from PubChem (CID 54606896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).