octadecylindigane;phosphoric acid

C18H42InO4P — CID 174949422

IUPACoctadecylindigane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC[InH2].O=P(O)(O)O
InChIInChI=1S/C18H37.In.H3O4P.2H/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;1-5(2,3)4;;/h1,3-18H2,2H3;;(H3,1,2,3,4);;
InChIKeyBIXFSXVFHZWRCT-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.37
Rot. Bonds16

About octadecylindigane;phosphoric acid

octadecylindigane;phosphoric acid (PubChem CID 174949422) has the molecular formula C18H42InO4P and a molecular weight of 468.32 g/mol. Its IUPAC name is octadecylindigane;phosphoric acid.

Molecular Properties

Compound Nameoctadecylindigane;phosphoric acid
PubChem CID174949422
Molecular FormulaC18H42InO4P
Molecular Weight468.32 g/mol
Exact Mass468.19
IUPAC Nameoctadecylindigane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC[InH2].O=P(O)(O)O
InChIInChI=1S/C18H37.In.H3O4P.2H/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;1-5(2,3)4;;/h1,3-18H2,2H3;;(H3,1,2,3,4);;
InChIKeyBIXFSXVFHZWRCT-UHFFFAOYSA-N
XLogP5.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

dodecane;phosphoric acid
CID 88801558
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
heptadecan-1-ol;phosphoric acid
CID 174616506
1-chloroicosane;phosphoric acid
CID 174813023
phosphoric acid;silane;tridecan-1-ol
CID 174860606
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
dodecylphosphonic acid;phosphoric acid
CID 88779225
tris(hexadecan-1-amine);phosphoric acid
CID 173300602

Frequently Asked Questions

What is the IUPAC name of octadecylindigane;phosphoric acid?
The IUPAC name of octadecylindigane;phosphoric acid (CID 174949422) is octadecylindigane;phosphoric acid.
What is the SMILES notation for octadecylindigane;phosphoric acid?
The canonical SMILES for octadecylindigane;phosphoric acid is CCCCCCCCCCCCCCCCCC[InH2].O=P(O)(O)O.
What is the InChIKey of octadecylindigane;phosphoric acid?
The InChIKey is BIXFSXVFHZWRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37.In.H3O4P.2H/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;1-5(2,3)4;;/h1,3-18H2,2H3;;(H3,1,2,3,4);;.
What are the key properties of octadecylindigane;phosphoric acid?
octadecylindigane;phosphoric acid has a molecular weight of 468.32 g/mol, XLogP of 5.37, 16 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylindigane;phosphoric acid is sourced from PubChem (CID 174949422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).