6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide

C28H53Br2N2O8+ — CID 157245664

IUPAC6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)CCCCCC(=O)O.O=C(O)CCCCCBr
InChIInChI=1S/C14H25NO4.C8H15NO2.C6H11BrO2.BrH/c1-12(2)14(18)19-11-10-15(3,4)9-7-5-6-8-13(16)17;1-7(2)8(10)11-6-5-9(3)4;7-5-3-1-2-4-6(8)9;/h1,5-11H2,2-4H3;1,5-6H2,2-4H3;1-5H2,(H,8,9);1H/p+1
InChIKeyIOYUARHEEBQKFK-UHFFFAOYSA-O
MW705.55 g/mol
LogP5.10
Rot. Bonds19

About 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide

6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide (PubChem CID 157245664) has the molecular formula C28H53Br2N2O8+ and a molecular weight of 705.55 g/mol. Its IUPAC name is 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Name6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
PubChem CID157245664
Molecular FormulaC28H53Br2N2O8+
Molecular Weight705.55 g/mol
Exact Mass703.22
IUPAC Name6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)CCCCCC(=O)O.O=C(O)CCCCCBr
InChIInChI=1S/C14H25NO4.C8H15NO2.C6H11BrO2.BrH/c1-12(2)14(18)19-11-10-15(3,4)9-7-5-6-8-13(16)17;1-7(2)8(10)11-6-5-9(3)4;7-5-3-1-2-4-6(8)9;/h1,5-11H2,2-4H3;1,5-6H2,2-4H3;1-5H2,(H,8,9);1H/p+1
InChIKeyIOYUARHEEBQKFK-UHFFFAOYSA-O
XLogP5.10
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
CID 158601031
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
10-bromodecyl 2-methylprop-2-enoate
CID 15153821
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
8-(dimethylamino)octyl 2-methylprop-2-enoate;hydrobromide
CID 141499392

Frequently Asked Questions

What is the IUPAC name of 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The IUPAC name of 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide (CID 157245664) is 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide.
What is the SMILES notation for 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The canonical SMILES for 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide is Br.C=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)CCCCCC(=O)O.O=C(O)CCCCCBr.
What is the InChIKey of 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The InChIKey is IOYUARHEEBQKFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25NO4.C8H15NO2.C6H11BrO2.BrH/c1-12(2)14(18)19-11-10-15(3,4)9-7-5-6-8-13(16)17;1-7(2)8(10)11-6-5-9(3)4;7-5-3-1-2-4-6(8)9;/h1,5-11H2,2-4H3;1,5-6H2,2-4H3;1-5H2,(H,8,9);1H/p+1.
What are the key properties of 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide has a molecular weight of 705.55 g/mol, XLogP of 5.10, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide is sourced from PubChem (CID 157245664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).