N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate

C22H45N3O3 — CID 138398766

IUPACN'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
SMILESCCCCCCCCCCCCCCN/C([O-])=N/[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
InChIKeyBMZYTDRMCBZVNH-HXUWFJFHSA-N
MW399.62 g/mol
LogP3.54
Rot. Bonds18

About N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate

N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate (PubChem CID 138398766) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate.

Molecular Properties

Compound NameN'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
PubChem CID138398766
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC NameN'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
SMILESCCCCCCCCCCCCCCN/C([O-])=N/[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
InChIKeyBMZYTDRMCBZVNH-HXUWFJFHSA-N
XLogP3.54
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
sodium N-dodecylcarbamate
CID 141389395
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate?
The IUPAC name of N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate (CID 138398766) is N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate.
What is the SMILES notation for N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate?
The canonical SMILES for N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate is CCCCCCCCCCCCCCN/C([O-])=N/[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate?
The InChIKey is BMZYTDRMCBZVNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1.
What are the key properties of N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate?
N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate has a molecular weight of 399.62 g/mol, XLogP of 3.54, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate is sourced from PubChem (CID 138398766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).