azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate

C22H37N3O6 — CID 16682307

IUPACazanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-].[NH4+]
InChIInChI=1S/C22H34N2O6.H3N/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-18(22(26)27)15-17-13-14-20(30-2)19(16-17)24(28)29;/h13-14,16,18H,3-12,15H2,1-2H3,(H,23,25)(H,26,27);1H3
InChIKeyBCUMKBQZGNUEMM-UHFFFAOYSA-N
MW439.55 g/mol
LogP3.68
Rot. Bonds16

About azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate

azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate (PubChem CID 16682307) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameazanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate
PubChem CID16682307
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Nameazanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-].[NH4+]
InChIInChI=1S/C22H34N2O6.H3N/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-18(22(26)27)15-17-13-14-20(30-2)19(16-17)24(28)29;/h13-14,16,18H,3-12,15H2,1-2H3,(H,23,25)(H,26,27);1H3
InChIKeyBCUMKBQZGNUEMM-UHFFFAOYSA-N
XLogP3.68
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate?
The IUPAC name of azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate (CID 16682307) is azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate.
What is the SMILES notation for azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate?
The canonical SMILES for azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate is CCCCCCCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate?
The InChIKey is BCUMKBQZGNUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6.H3N/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-18(22(26)27)15-17-13-14-20(30-2)19(16-17)24(28)29;/h13-14,16,18H,3-12,15H2,1-2H3,(H,23,25)(H,26,27);1H3.
What are the key properties of azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate?
azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate has a molecular weight of 439.55 g/mol, XLogP of 3.68, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 16682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).