(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium

C15H32NO3+ — CID 90772725

IUPAC(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium
SMILESCC[N+](C)(CCOC)CC(C)CCCCCC(=O)O
InChIInChI=1S/C15H31NO3/c1-5-16(3,11-12-19-4)13-14(2)9-7-6-8-10-15(17)18/h14H,5-13H2,1-4H3/p+1
InChIKeyAHVRMFNXIIENDX-UHFFFAOYSA-O
MW274.42 g/mol
LogP2.77
Rot. Bonds12

About (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium

(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium (PubChem CID 90772725) has the molecular formula C15H32NO3+ and a molecular weight of 274.42 g/mol. Its IUPAC name is (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium.

Molecular Properties

Compound Name(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium
PubChem CID90772725
Molecular FormulaC15H32NO3+
Molecular Weight274.42 g/mol
Exact Mass274.24
IUPAC Name(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium
SMILESCC[N+](C)(CCOC)CC(C)CCCCCC(=O)O
InChIInChI=1S/C15H31NO3/c1-5-16(3,11-12-19-4)13-14(2)9-7-6-8-10-15(17)18/h14H,5-13H2,1-4H3/p+1
InChIKeyAHVRMFNXIIENDX-UHFFFAOYSA-O
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium?
The IUPAC name of (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium (CID 90772725) is (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium.
What is the SMILES notation for (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium?
The canonical SMILES for (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium is CC[N+](C)(CCOC)CC(C)CCCCCC(=O)O.
What is the InChIKey of (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium?
The InChIKey is AHVRMFNXIIENDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H31NO3/c1-5-16(3,11-12-19-4)13-14(2)9-7-6-8-10-15(17)18/h14H,5-13H2,1-4H3/p+1.
What are the key properties of (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium?
(7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium has a molecular weight of 274.42 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-carboxy-2-methylheptyl)-ethyl-(2-methoxyethyl)-methylazanium is sourced from PubChem (CID 90772725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).