benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C35H67N2O7P — CID 172852054

IUPACbenzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C30H53NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31(26-21-22-27-32)30(33)34-28-29-23-18-17-19-24-29;1-6(2,3)4-5-10-11(7,8)9/h17-19,23-24,32H,2-16,20-22,25-28H2,1H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyYEWKOEDSFADGES-UHFFFAOYSA-N
MW658.90 g/mol
LogP7.83
Rot. Bonds27

About benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 172852054) has the molecular formula C35H67N2O7P and a molecular weight of 658.90 g/mol. Its IUPAC name is benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID172852054
Molecular FormulaC35H67N2O7P
Molecular Weight658.90 g/mol
Exact Mass658.47
IUPAC Namebenzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C30H53NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31(26-21-22-27-32)30(33)34-28-29-23-18-17-19-24-29;1-6(2,3)4-5-10-11(7,8)9/h17-19,23-24,32H,2-16,20-22,25-28H2,1H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyYEWKOEDSFADGES-UHFFFAOYSA-N
XLogP7.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 57.83
H-Bond Donors ≤ 52
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

benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
CID 70451894
2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 172831163
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-(phenylmethoxycarbonylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 154984320
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 70962858
2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313008
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
CID 118520617
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 172852054) is benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCN(CCCCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is YEWKOEDSFADGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31(26-21-22-27-32)30(33)34-28-29-23-18-17-19-24-29;1-6(2,3)4-5-10-11(7,8)9/h17-19,23-24,32H,2-16,20-22,25-28H2,1H3;4-5H2,1-3H3,(H-,7,8,9).
What are the key properties of benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 658.90 g/mol, XLogP of 7.83, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 172852054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).