6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium

C14H39N2O13P4+ — CID 89336477

IUPAC6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium
SMILESCCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.NCCCCCCO
InChIInChI=1S/C8H23NO12P4.C6H15NO/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;7-5-3-1-2-4-6-8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);8H,1-7H2/p+1
InChIKeyLCSBVUGLBHSHIQ-UHFFFAOYSA-O
MW567.36 g/mol
LogP0.40
Rot. Bonds15

About 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium

6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium (PubChem CID 89336477) has the molecular formula C14H39N2O13P4+ and a molecular weight of 567.36 g/mol. Its IUPAC name is 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium.

Molecular Properties

Compound Name6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium
PubChem CID89336477
Molecular FormulaC14H39N2O13P4+
Molecular Weight567.36 g/mol
Exact Mass567.14
IUPAC Name6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium
SMILESCCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.NCCCCCCO
InChIInChI=1S/C8H23NO12P4.C6H15NO/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;7-5-3-1-2-4-6-8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);8H,1-7H2/p+1
InChIKeyLCSBVUGLBHSHIQ-UHFFFAOYSA-O
XLogP0.40
TPSA276.37 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 50.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium
CID 89336484
dodecan-1-amine;hexan-1-ol
CID 90011077
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
36-aminohexatriacontan-1-ol
CID 87686190
aminophosphonic acid;dodecan-1-ol
CID 174506019
fluorophosphonic acid;pentan-1-amine
CID 174849485
heptadecan-1-ol;phosphoric acid
CID 174616506
6-aminohexan-1-ol;hydrochloride
CID 21259387
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
phosphoric acid;silane;tridecan-1-ol
CID 174860606
acetic acid;5-aminopentan-1-ol
CID 71566788

Frequently Asked Questions

What is the IUPAC name of 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium?
The IUPAC name of 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium (CID 89336477) is 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium.
What is the SMILES notation for 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium?
The canonical SMILES for 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium is CCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.NCCCCCCO.
What is the InChIKey of 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium?
The InChIKey is LCSBVUGLBHSHIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H23NO12P4.C6H15NO/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;7-5-3-1-2-4-6-8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);8H,1-7H2/p+1.
What are the key properties of 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium?
6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium has a molecular weight of 567.36 g/mol, XLogP of 0.40, 15 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium is sourced from PubChem (CID 89336477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).