CID 161343894

C24H42B16BrN2O8- — CID 161343894

IUPAC—
SMILESCCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN1CCOCC1.O=C(O)/C=C/CN1CCOCC1.[B]B([B])B([B])B([B])[BH3-].[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C10H17NO3.C8H13NO3.C6H9BrO2.B8H3.B8/c1-2-14-10(12)4-3-5-11-6-8-13-9-7-11;10-8(11)2-1-3-9-4-6-12-7-5-9;1-2-9-6(8)4-3-5-7;2*1-6(2)8(5)7(3)4/h3-4H,2,5-9H2,1H3;1-2H,3-7H2,(H,10,11);3-4H,2,5H2,1H3;1H3;/q;;;-1;/b4-3+;2-1+;4-3+;;
InChIKeyAQHMPHIXZAMRPG-KDFLZABISA-N
MW739.50 g/mol
LogP-5.00
Rot. Bonds14

About CID 161343894

CID 161343894 (PubChem CID 161343894) has the molecular formula C24H42B16BrN2O8- and a molecular weight of 739.50 g/mol.

Molecular Properties

Compound NameCID 161343894
PubChem CID161343894
Molecular FormulaC24H42B16BrN2O8-
Molecular Weight739.50 g/mol
Exact Mass741.36
IUPAC Name—
SMILESCCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN1CCOCC1.O=C(O)/C=C/CN1CCOCC1.[B]B([B])B([B])B([B])[BH3-].[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C10H17NO3.C8H13NO3.C6H9BrO2.B8H3.B8/c1-2-14-10(12)4-3-5-11-6-8-13-9-7-11;10-8(11)2-1-3-9-4-6-12-7-5-9;1-2-9-6(8)4-3-5-7;2*1-6(2)8(5)7(3)4/h3-4H,2,5-9H2,1H3;1-2H,3-7H2,(H,10,11);3-4H,2,5H2,1H3;1H3;/q;;;-1;/b4-3+;2-1+;4-3+;;
InChIKeyAQHMPHIXZAMRPG-KDFLZABISA-N
XLogP-5.00
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.50
LogP ≤ 5-5.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
4-[(E)-4-bromobut-2-enyl]morpholine
CID 118035457
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
CID 80549568
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043

Frequently Asked Questions

What is the IUPAC name of CID 161343894?
The IUPAC name of CID 161343894 (CID 161343894) is not available.
What is the SMILES notation for CID 161343894?
The canonical SMILES for CID 161343894 is CCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN1CCOCC1.O=C(O)/C=C/CN1CCOCC1.[B]B([B])B([B])B([B])[BH3-].[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 161343894?
The InChIKey is AQHMPHIXZAMRPG-KDFLZABISA-N. The full InChI is InChI=1S/C10H17NO3.C8H13NO3.C6H9BrO2.B8H3.B8/c1-2-14-10(12)4-3-5-11-6-8-13-9-7-11;10-8(11)2-1-3-9-4-6-12-7-5-9;1-2-9-6(8)4-3-5-7;2*1-6(2)8(5)7(3)4/h3-4H,2,5-9H2,1H3;1-2H,3-7H2,(H,10,11);3-4H,2,5H2,1H3;1H3;/q;;;-1;/b4-3+;2-1+;4-3+;;.
What are the key properties of CID 161343894?
CID 161343894 has a molecular weight of 739.50 g/mol, XLogP of -5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161343894 is sourced from PubChem (CID 161343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).