N-methylheptacosan-12-amine oxide

C28H59NO — CID 122611820

IUPACN-methylheptacosan-12-amine oxide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCC)[NH+](C)[O-]
InChIInChI=1S/C28H59NO/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-28(29(3)30)26-24-22-20-18-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3
InChIKeyHLXCMBKTYZYBKE-UHFFFAOYSA-N
MW425.79 g/mol
LogP8.77
Rot. Bonds25

About N-methylheptacosan-12-amine oxide

N-methylheptacosan-12-amine oxide (PubChem CID 122611820) has the molecular formula C28H59NO and a molecular weight of 425.79 g/mol. Its IUPAC name is N-methylheptacosan-12-amine oxide.

Molecular Properties

Compound NameN-methylheptacosan-12-amine oxide
PubChem CID122611820
Molecular FormulaC28H59NO
Molecular Weight425.79 g/mol
Exact Mass425.46
IUPAC NameN-methylheptacosan-12-amine oxide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCC)[NH+](C)[O-]
InChIInChI=1S/C28H59NO/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-28(29(3)30)26-24-22-20-18-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3
InChIKeyHLXCMBKTYZYBKE-UHFFFAOYSA-N
XLogP8.77
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methylnonacosan-12-amine oxide
CID 122611091
icosan-3-yl(dimethyl)azanium chloride
CID 87849706
(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide
CID 163424136
tris(tris(decan-3-yl)azanium);phosphate
CID 23469336
9-octyloctadecane
CID 54267850
8-pentylheptadecane
CID 90754347
17-pentylhexatriacontane
CID 91327833
9,10-dioctylhexacosane
CID 21470284
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of N-methylheptacosan-12-amine oxide?
The IUPAC name of N-methylheptacosan-12-amine oxide (CID 122611820) is N-methylheptacosan-12-amine oxide.
What is the SMILES notation for N-methylheptacosan-12-amine oxide?
The canonical SMILES for N-methylheptacosan-12-amine oxide is CCCCCCCCCCCCCCCC(CCCCCCCCCCC)[NH+](C)[O-].
What is the InChIKey of N-methylheptacosan-12-amine oxide?
The InChIKey is HLXCMBKTYZYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-28(29(3)30)26-24-22-20-18-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3.
What are the key properties of N-methylheptacosan-12-amine oxide?
N-methylheptacosan-12-amine oxide has a molecular weight of 425.79 g/mol, XLogP of 8.77, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylheptacosan-12-amine oxide is sourced from PubChem (CID 122611820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).