hexan-1-amine;phosphoric acid

C6H30NO20P5 — CID 173003303

IUPAChexan-1-amine;phosphoric acid
SMILESCCCCCCN.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H15N.5H3O4P/c1-2-3-4-5-6-7;5*1-5(2,3)4/h2-7H2,1H3;5*(H3,1,2,3,4)
InChIKeyZCNGTDVJWZYIJQ-UHFFFAOYSA-N
MW591.16 g/mol
LogP-3.12
Rot. Bonds4

About hexan-1-amine;phosphoric acid

hexan-1-amine;phosphoric acid (PubChem CID 173003303) has the molecular formula C6H30NO20P5 and a molecular weight of 591.16 g/mol. Its IUPAC name is hexan-1-amine;phosphoric acid.

Molecular Properties

Compound Namehexan-1-amine;phosphoric acid
PubChem CID173003303
Molecular FormulaC6H30NO20P5
Molecular Weight591.16 g/mol
Exact Mass591.00
IUPAC Namehexan-1-amine;phosphoric acid
SMILESCCCCCCN.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H15N.5H3O4P/c1-2-3-4-5-6-7;5*1-5(2,3)4/h2-7H2,1H3;5*(H3,1,2,3,4)
InChIKeyZCNGTDVJWZYIJQ-UHFFFAOYSA-N
XLogP-3.12
TPSA414.82 Ų
H-Bond Donors16
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 5-3.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(hexadecan-1-amine);phosphoric acid
CID 173300602
fluorophosphonic acid;pentan-1-amine
CID 174849485
dodecane;phosphoric acid
CID 88801558
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175247763
tricalcium;octadecan-1-amine;diphosphate
CID 174663264
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
hexadecan-1-amine;propan-2-one
CID 175396285

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;phosphoric acid?
The IUPAC name of hexan-1-amine;phosphoric acid (CID 173003303) is hexan-1-amine;phosphoric acid.
What is the SMILES notation for hexan-1-amine;phosphoric acid?
The canonical SMILES for hexan-1-amine;phosphoric acid is CCCCCCN.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of hexan-1-amine;phosphoric acid?
The InChIKey is ZCNGTDVJWZYIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.5H3O4P/c1-2-3-4-5-6-7;5*1-5(2,3)4/h2-7H2,1H3;5*(H3,1,2,3,4).
What are the key properties of hexan-1-amine;phosphoric acid?
hexan-1-amine;phosphoric acid has a molecular weight of 591.16 g/mol, XLogP of -3.12, 4 rotatable bonds, 16 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;phosphoric acid is sourced from PubChem (CID 173003303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).