N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide

C14H26Cl3N2O+ — CID 7035753

IUPACN-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide
SMILESCCCCCCC(=O)N[C@@H]([NH+]1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H25Cl3N2O/c1-2-3-4-6-9-12(20)18-13(14(15,16)17)19-10-7-5-8-11-19/h13H,2-11H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyMSORWMJLVDTLQH-ZDUSSCGKSA-O
MW344.73 g/mol
LogP2.84
Rot. Bonds7

About N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide

N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide (PubChem CID 7035753) has the molecular formula C14H26Cl3N2O+ and a molecular weight of 344.73 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide
PubChem CID7035753
Molecular FormulaC14H26Cl3N2O+
Molecular Weight344.73 g/mol
Exact Mass343.11
IUPAC NameN-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide
SMILESCCCCCCC(=O)N[C@@H]([NH+]1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H25Cl3N2O/c1-2-3-4-6-9-12(20)18-13(14(15,16)17)19-10-7-5-8-11-19/h13H,2-11H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyMSORWMJLVDTLQH-ZDUSSCGKSA-O
XLogP2.84
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide (CID 7035753) is N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide is CCCCCCC(=O)N[C@@H]([NH+]1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide?
The InChIKey is MSORWMJLVDTLQH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H25Cl3N2O/c1-2-3-4-6-9-12(20)18-13(14(15,16)17)19-10-7-5-8-11-19/h13H,2-11H2,1H3,(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide?
N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide has a molecular weight of 344.73 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-piperidin-1-ium-1-ylethyl]heptanamide is sourced from PubChem (CID 7035753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).