ethyl 16-aminohexadecanoate;hydrobromide

C18H38BrNO2 — CID 173405590

IUPACethyl 16-aminohexadecanoate;hydrobromide
SMILESBr.CCOC(=O)CCCCCCCCCCCCCCCN
InChIInChI=1S/C18H37NO2.BrH/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;/h2-17,19H2,1H3;1H
InChIKeySPAUDNCOANNWKK-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.55
Rot. Bonds16

About ethyl 16-aminohexadecanoate;hydrobromide

ethyl 16-aminohexadecanoate;hydrobromide (PubChem CID 173405590) has the molecular formula C18H38BrNO2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 16-aminohexadecanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 16-aminohexadecanoate;hydrobromide
PubChem CID173405590
Molecular FormulaC18H38BrNO2
Molecular Weight380.41 g/mol
Exact Mass379.21
IUPAC Nameethyl 16-aminohexadecanoate;hydrobromide
SMILESBr.CCOC(=O)CCCCCCCCCCCCCCCN
InChIInChI=1S/C18H37NO2.BrH/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;/h2-17,19H2,1H3;1H
InChIKeySPAUDNCOANNWKK-UHFFFAOYSA-N
XLogP5.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5058538
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diethyl hexanedioate
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sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 18-fluorooctadecanoate
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ethyl 6-fluorohexanoate
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ethyl tetradecanoate
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CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethoxycarbonyl 11-aminoundecanoate;hydrochloride
CID 174925199
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CID 67326593

Frequently Asked Questions

What is the IUPAC name of ethyl 16-aminohexadecanoate;hydrobromide?
The IUPAC name of ethyl 16-aminohexadecanoate;hydrobromide (CID 173405590) is ethyl 16-aminohexadecanoate;hydrobromide.
What is the SMILES notation for ethyl 16-aminohexadecanoate;hydrobromide?
The canonical SMILES for ethyl 16-aminohexadecanoate;hydrobromide is Br.CCOC(=O)CCCCCCCCCCCCCCCN.
What is the InChIKey of ethyl 16-aminohexadecanoate;hydrobromide?
The InChIKey is SPAUDNCOANNWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.BrH/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;/h2-17,19H2,1H3;1H.
What are the key properties of ethyl 16-aminohexadecanoate;hydrobromide?
ethyl 16-aminohexadecanoate;hydrobromide has a molecular weight of 380.41 g/mol, XLogP of 5.55, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-aminohexadecanoate;hydrobromide is sourced from PubChem (CID 173405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).