[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane

C29H46N3O4+ — CID 143927416

IUPAC[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
SMILESCC.C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H39N3O4.C2H6/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22;1-2/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33);1-2H3/p+1/t24-;/m1./s1
InChIKeyQZNDDCQONBYBEH-GJFSDDNBSA-O
MW500.70 g/mol
LogP5.56
Rot. Bonds15

About [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane

[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane (PubChem CID 143927416) has the molecular formula C29H46N3O4+ and a molecular weight of 500.70 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
PubChem CID143927416
Molecular FormulaC29H46N3O4+
Molecular Weight500.70 g/mol
Exact Mass500.35
IUPAC Name[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
SMILESCC.C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H39N3O4.C2H6/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22;1-2/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33);1-2H3/p+1/t24-;/m1./s1
InChIKeyQZNDDCQONBYBEH-GJFSDDNBSA-O
XLogP5.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane?
The IUPAC name of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane (CID 143927416) is [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane.
What is the SMILES notation for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane?
The canonical SMILES for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane is CC.C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane?
The InChIKey is QZNDDCQONBYBEH-GJFSDDNBSA-O. The full InChI is InChI=1S/C27H39N3O4.C2H6/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22;1-2/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33);1-2H3/p+1/t24-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane?
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane has a molecular weight of 500.70 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane is sourced from PubChem (CID 143927416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).