[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite

C27H56N2O4P+ — CID 67934868

IUPAC[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCNC(=O)CCCOP(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C27H55N2O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-27(30)20-19-25-32-34(31)33-26-24-29(2)22-17-18-23-29/h31H,3-26H2,1-2H3/p+1
InChIKeyQSMIZPONTSUESZ-UHFFFAOYSA-O
MW503.73 g/mol
LogP6.86
Rot. Bonds24

About [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite

[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite (PubChem CID 67934868) has the molecular formula C27H56N2O4P+ and a molecular weight of 503.73 g/mol. Its IUPAC name is [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite.

Molecular Properties

Compound Name[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite
PubChem CID67934868
Molecular FormulaC27H56N2O4P+
Molecular Weight503.73 g/mol
Exact Mass503.40
IUPAC Name[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCNC(=O)CCCOP(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C27H55N2O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-27(30)20-19-25-32-34(31)33-26-24-29(2)22-17-18-23-29/h31H,3-26H2,1-2H3/p+1
InChIKeyQSMIZPONTSUESZ-UHFFFAOYSA-O
XLogP6.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
CID 3145060
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
CID 5475250
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
CID 3023894
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558

Frequently Asked Questions

What is the IUPAC name of [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite?
The IUPAC name of [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite (CID 67934868) is [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite.
What is the SMILES notation for [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite?
The canonical SMILES for [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite is CCCCCCCCCCCCCCCCNC(=O)CCCOP(O)OCC[N+]1(C)CCCC1.
What is the InChIKey of [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite?
The InChIKey is QSMIZPONTSUESZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H55N2O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-27(30)20-19-25-32-34(31)33-26-24-29(2)22-17-18-23-29/h31H,3-26H2,1-2H3/p+1.
What are the key properties of [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite?
[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite has a molecular weight of 503.73 g/mol, XLogP of 6.86, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite is sourced from PubChem (CID 67934868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).