[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium

C15H32N3O3+ — CID 10924625

IUPAC[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-16-15(21)17-13(11-14(19)20)12-18(2,3)4/h13H,5-12H2,1-4H3,(H2-,16,17,19,20,21)/p+1/t13-/m1/s1
InChIKeyGMDMVIVFFXESDQ-CYBMUJFWSA-O
MW302.44 g/mol
LogP1.81
Rot. Bonds11

About [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium (PubChem CID 10924625) has the molecular formula C15H32N3O3+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
PubChem CID10924625
Molecular FormulaC15H32N3O3+
Molecular Weight302.44 g/mol
Exact Mass302.24
IUPAC Name[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-16-15(21)17-13(11-14(19)20)12-18(2,3)4/h13H,5-12H2,1-4H3,(H2-,16,17,19,20,21)/p+1/t13-/m1/s1
InChIKeyGMDMVIVFFXESDQ-CYBMUJFWSA-O
XLogP1.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
CID 87390683
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
CID 143927416
1-heptan-4-yl-3-pentylurea
CID 123857321
[(2S)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 10992497
[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 11728587
N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
CID 138398766
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium (CID 10924625) is [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium is CCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium?
The InChIKey is GMDMVIVFFXESDQ-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-16-15(21)17-13(11-14(19)20)12-18(2,3)4/h13H,5-12H2,1-4H3,(H2-,16,17,19,20,21)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium has a molecular weight of 302.44 g/mol, XLogP of 1.81, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 10924625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).