4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide

C26H52BrNO2 — CID 89314501

IUPAC4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCCCNC(C)(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H51NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(4,5)27-22-19-20-23-29-25(28)24(2)3;/h27H,2,6-23H2,1,3-5H3;1H
InChIKeyBNRKOXFHPYFNID-UHFFFAOYSA-N
MW490.61 g/mol
LogP8.31
Rot. Bonds21

About 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide

4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide (PubChem CID 89314501) has the molecular formula C26H52BrNO2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Name4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
PubChem CID89314501
Molecular FormulaC26H52BrNO2
Molecular Weight490.61 g/mol
Exact Mass489.32
IUPAC Name4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCCCNC(C)(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H51NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(4,5)27-22-19-20-23-29-25(28)24(2)3;/h27H,2,6-23H2,1,3-5H3;1H
InChIKeyBNRKOXFHPYFNID-UHFFFAOYSA-N
XLogP8.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 58.31
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'}

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Related Compounds

[4-(hexadecylamino)-4-methylpentyl] 2-methylprop-2-enoate;hydrobromide
CID 89314505
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
CID 89314536
2-(2-methylheptadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 89314479
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
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
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide?
The IUPAC name of 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide (CID 89314501) is 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide.
What is the SMILES notation for 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide?
The canonical SMILES for 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide is Br.C=C(C)C(=O)OCCCCNC(C)(C)CCCCCCCCCCCCCCC.
What is the InChIKey of 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide?
The InChIKey is BNRKOXFHPYFNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(4,5)27-22-19-20-23-29-25(28)24(2)3;/h27H,2,6-23H2,1,3-5H3;1H.
What are the key properties of 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide?
4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide has a molecular weight of 490.61 g/mol, XLogP of 8.31, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide is sourced from PubChem (CID 89314501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).