tricalcium;octadecan-1-amine;diphosphate

C18H39Ca3NO8P2 — CID 174663264

IUPACtricalcium;octadecan-1-amine;diphosphate
SMILESCCCCCCCCCCCCCCCCCCN.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C18H39N.3Ca.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;;2*1-5(2,3)4/h2-19H2,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyGBUXBBNEYCTYIK-UHFFFAOYSA-H
MW579.69 g/mol
LogP-0.58
Rot. Bonds16

About tricalcium;octadecan-1-amine;diphosphate

tricalcium;octadecan-1-amine;diphosphate (PubChem CID 174663264) has the molecular formula C18H39Ca3NO8P2 and a molecular weight of 579.69 g/mol. Its IUPAC name is tricalcium;octadecan-1-amine;diphosphate.

Molecular Properties

Compound Nametricalcium;octadecan-1-amine;diphosphate
PubChem CID174663264
Molecular FormulaC18H39Ca3NO8P2
Molecular Weight579.69 g/mol
Exact Mass579.10
IUPAC Nametricalcium;octadecan-1-amine;diphosphate
SMILESCCCCCCCCCCCCCCCCCCN.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C18H39N.3Ca.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;;2*1-5(2,3)4/h2-19H2,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyGBUXBBNEYCTYIK-UHFFFAOYSA-H
XLogP-0.58
TPSA198.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
hexan-1-amine;phosphoric acid
CID 173003303
calcium;hexan-1-amine;difluoride
CID 160795934
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
tridecan-1-amine;undecan-1-amine
CID 23045943
dotetracontan-1-amine
CID 14550497
tetracosan-1-amine;hydrobromide
CID 175600580
decane;decane-1,10-diamine;methanediamine
CID 158649191
octadecan-1-amine;titanium
CID 174493472
butan-1-amine;dodecan-1-amine
CID 158532895

Frequently Asked Questions

What is the IUPAC name of tricalcium;octadecan-1-amine;diphosphate?
The IUPAC name of tricalcium;octadecan-1-amine;diphosphate (CID 174663264) is tricalcium;octadecan-1-amine;diphosphate.
What is the SMILES notation for tricalcium;octadecan-1-amine;diphosphate?
The canonical SMILES for tricalcium;octadecan-1-amine;diphosphate is CCCCCCCCCCCCCCCCCCN.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;octadecan-1-amine;diphosphate?
The InChIKey is GBUXBBNEYCTYIK-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H39N.3Ca.2H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;;2*1-5(2,3)4/h2-19H2,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;octadecan-1-amine;diphosphate?
tricalcium;octadecan-1-amine;diphosphate has a molecular weight of 579.69 g/mol, XLogP of -0.58, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;octadecan-1-amine;diphosphate is sourced from PubChem (CID 174663264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).