hexan-2-amine;phosphoric acid;propane

C9H29NO8P2 — CID 175129773

IUPAChexan-2-amine;phosphoric acid;propane
SMILESCCC.CCCCC(C)N.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H15N.C3H8.2H3O4P/c1-3-4-5-6(2)7;1-3-2;2*1-5(2,3)4/h6H,3-5,7H2,1-2H3;3H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyIQHBGJFDFMNKDH-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.08
Rot. Bonds3

About hexan-2-amine;phosphoric acid;propane

hexan-2-amine;phosphoric acid;propane (PubChem CID 175129773) has the molecular formula C9H29NO8P2 and a molecular weight of 341.28 g/mol. Its IUPAC name is hexan-2-amine;phosphoric acid;propane.

Molecular Properties

Compound Namehexan-2-amine;phosphoric acid;propane
PubChem CID175129773
Molecular FormulaC9H29NO8P2
Molecular Weight341.28 g/mol
Exact Mass341.14
IUPAC Namehexan-2-amine;phosphoric acid;propane
SMILESCCC.CCCCC(C)N.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H15N.C3H8.2H3O4P/c1-3-4-5-6(2)7;1-3-2;2*1-5(2,3)4/h6H,3-5,7H2,1-2H3;3H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyIQHBGJFDFMNKDH-UHFFFAOYSA-N
XLogP1.08
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(hexan-2-amine);oxalic acid
CID 175216358
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
sodium;hexane-1,1-diamine;hydride;phosphoric acid
CID 175253619
bis(hexan-2-amine);hexanedioic acid
CID 174667104
(2S)-nonadecan-2-amine
CID 94864909
(2S)-tridecan-2-amine
CID 24884182
(2S)-tetradecan-2-amine
CID 25021238
5-chlorononane;phosphoric acid
CID 88768187
carbamic acid;undecan-2-amine
CID 175209089
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878
2-aminononan-5-ol
CID 123577589

Frequently Asked Questions

What is the IUPAC name of hexan-2-amine;phosphoric acid;propane?
The IUPAC name of hexan-2-amine;phosphoric acid;propane (CID 175129773) is hexan-2-amine;phosphoric acid;propane.
What is the SMILES notation for hexan-2-amine;phosphoric acid;propane?
The canonical SMILES for hexan-2-amine;phosphoric acid;propane is CCC.CCCCC(C)N.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of hexan-2-amine;phosphoric acid;propane?
The InChIKey is IQHBGJFDFMNKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H8.2H3O4P/c1-3-4-5-6(2)7;1-3-2;2*1-5(2,3)4/h6H,3-5,7H2,1-2H3;3H2,1-2H3;2*(H3,1,2,3,4).
What are the key properties of hexan-2-amine;phosphoric acid;propane?
hexan-2-amine;phosphoric acid;propane has a molecular weight of 341.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-amine;phosphoric acid;propane is sourced from PubChem (CID 175129773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).