ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide

C24H50BrNO2 — CID 173017704

IUPACethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
SMILESBr.C=C(C)C(=O)OCC.CCCCCCCCCCCCCCCC(C)(C)N
InChIInChI=1S/C18H39N.C6H10O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19;1-4-8-6(7)5(2)3;/h4-17,19H2,1-3H3;2,4H2,1,3H3;1H
InChIKeyPLMLTFRZAJSYOC-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.91
Rot. Bonds16

About ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide

ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide (PubChem CID 173017704) has the molecular formula C24H50BrNO2 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
PubChem CID173017704
Molecular FormulaC24H50BrNO2
Molecular Weight464.57 g/mol
Exact Mass463.30
IUPAC Nameethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
SMILESBr.C=C(C)C(=O)OCC.CCCCCCCCCCCCCCCC(C)(C)N
InChIInChI=1S/C18H39N.C6H10O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19;1-4-8-6(7)5(2)3;/h4-17,19H2,1-3H3;2,4H2,1,3H3;1H
InChIKeyPLMLTFRZAJSYOC-UHFFFAOYSA-N
XLogP7.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylheptadecan-2-amine;dihydrobromide
CID 175361639
ethyl 2-methylprop-2-enoate
CID 130475774
2-methylnonacosan-2-amine;hydrobromide
CID 174437586
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
CID 89314536
4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
CID 89314501
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide?
The IUPAC name of ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide (CID 173017704) is ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide?
The canonical SMILES for ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide is Br.C=C(C)C(=O)OCC.CCCCCCCCCCCCCCCC(C)(C)N.
What is the InChIKey of ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide?
The InChIKey is PLMLTFRZAJSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C6H10O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19;1-4-8-6(7)5(2)3;/h4-17,19H2,1-3H3;2,4H2,1,3H3;1H.
What are the key properties of ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide?
ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide has a molecular weight of 464.57 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide is sourced from PubChem (CID 173017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).