[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate

C29H51N3O6 — CID 67415565

IUPAC[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate
SMILESCC(C)C[C@@H](C(=O)O)C(C[N+](C)(C)C)NC(=O)NCCCCCCOCCCCc1ccccc1.O=C[O-]
InChIInChI=1S/C28H49N3O4.CH2O2/c1-23(2)21-25(27(32)33)26(22-31(3,4)5)30-28(34)29-18-12-6-7-13-19-35-20-14-11-17-24-15-9-8-10-16-24;2-1-3/h8-10,15-16,23,25-26H,6-7,11-14,17-22H2,1-5H3,(H2-,29,30,32,33,34);1H,(H,2,3)/t25-,26?;/m1./s1
InChIKeyRFMMGKWMNHFZMU-FJGRWCOESA-N
MW537.74 g/mol
LogP3.07
Rot. Bonds19

About [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate

[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate (PubChem CID 67415565) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate.

Molecular Properties

Compound Name[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate
PubChem CID67415565
Molecular FormulaC29H51N3O6
Molecular Weight537.74 g/mol
Exact Mass537.38
IUPAC Name[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate
SMILESCC(C)C[C@@H](C(=O)O)C(C[N+](C)(C)C)NC(=O)NCCCCCCOCCCCc1ccccc1.O=C[O-]
InChIInChI=1S/C28H49N3O4.CH2O2/c1-23(2)21-25(27(32)33)26(22-31(3,4)5)30-28(34)29-18-12-6-7-13-19-35-20-14-11-17-24-15-9-8-10-16-24;2-1-3/h8-10,15-16,23,25-26H,6-7,11-14,17-22H2,1-5H3,(H2-,29,30,32,33,34);1H,(H,2,3)/t25-,26?;/m1./s1
InChIKeyRFMMGKWMNHFZMU-FJGRWCOESA-N
XLogP3.07
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate?
The IUPAC name of [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate (CID 67415565) is [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate.
What is the SMILES notation for [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate?
The canonical SMILES for [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate is CC(C)C[C@@H](C(=O)O)C(C[N+](C)(C)C)NC(=O)NCCCCCCOCCCCc1ccccc1.O=C[O-].
What is the InChIKey of [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate?
The InChIKey is RFMMGKWMNHFZMU-FJGRWCOESA-N. The full InChI is InChI=1S/C28H49N3O4.CH2O2/c1-23(2)21-25(27(32)33)26(22-31(3,4)5)30-28(34)29-18-12-6-7-13-19-35-20-14-11-17-24-15-9-8-10-16-24;2-1-3/h8-10,15-16,23,25-26H,6-7,11-14,17-22H2,1-5H3,(H2-,29,30,32,33,34);1H,(H,2,3)/t25-,26?;/m1./s1.
What are the key properties of [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate?
[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate has a molecular weight of 537.74 g/mol, XLogP of 3.07, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate is sourced from PubChem (CID 67415565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).