benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium

C31H60N2O7P+ — CID 70451894

IUPACbenzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C26H45NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(22-23-28)26(29)30-24-25-19-16-15-17-20-25;1-6(2,3)4-5-10-11(7,8)9/h15-17,19-20,28H,2-14,18,21-24H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYCQKUGBEWSNZSF-UHFFFAOYSA-O
MW603.80 g/mol
LogP6.90
Rot. Bonds23

About benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium

benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 70451894) has the molecular formula C31H60N2O7P+ and a molecular weight of 603.80 g/mol. Its IUPAC name is benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namebenzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID70451894
Molecular FormulaC31H60N2O7P+
Molecular Weight603.80 g/mol
Exact Mass603.41
IUPAC Namebenzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C26H45NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(22-23-28)26(29)30-24-25-19-16-15-17-20-25;1-6(2,3)4-5-10-11(7,8)9/h15-17,19-20,28H,2-14,18,21-24H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYCQKUGBEWSNZSF-UHFFFAOYSA-O
XLogP6.90
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 172852054
1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
CID 88673981
2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 172831163
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-hydroxyethyl N-hexyl-N-(2-hydroxyethyl)carbamate
CID 57213221
1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
CID 88674061
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium (CID 70451894) is benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium is CCCCCCCCCCCCCCCCN(CCO)C(=O)OCc1ccccc1.C[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is YCQKUGBEWSNZSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45NO3.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(22-23-28)26(29)30-24-25-19-16-15-17-20-25;1-6(2,3)4-5-10-11(7,8)9/h15-17,19-20,28H,2-14,18,21-24H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/p+1.
What are the key properties of benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium?
benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 603.80 g/mol, XLogP of 6.90, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 70451894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).