bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride

C16H31ClN2O4 — CID 175016414

IUPACbis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
SMILESCC(CCOC(=O)/C=C/C(=O)OCCC(C)N(C)C)N(C)C.Cl
InChIInChI=1S/C16H30N2O4.ClH/c1-13(17(3)4)9-11-21-15(19)7-8-16(20)22-12-10-14(2)18(5)6;/h7-8,13-14H,9-12H2,1-6H3;1H/b8-7+;
InChIKeyPRUFSADMNMSEDW-USRGLUTNSA-N
MW350.89 g/mol
LogP1.73
Rot. Bonds10

About bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride

bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride (PubChem CID 175016414) has the molecular formula C16H31ClN2O4 and a molecular weight of 350.89 g/mol. Its IUPAC name is bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Namebis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
PubChem CID175016414
Molecular FormulaC16H31ClN2O4
Molecular Weight350.89 g/mol
Exact Mass350.20
IUPAC Namebis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
SMILESCC(CCOC(=O)/C=C/C(=O)OCCC(C)N(C)C)N(C)C.Cl
InChIInChI=1S/C16H30N2O4.ClH/c1-13(17(3)4)9-11-21-15(19)7-8-16(20)22-12-10-14(2)18(5)6;/h7-8,13-14H,9-12H2,1-6H3;1H/b8-7+;
InChIKeyPRUFSADMNMSEDW-USRGLUTNSA-N
XLogP1.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)butyl N,N-dimethylcarbamate
CID 10465092
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
3-methylbutyl (Z)-but-2-enoate
CID 93481892
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid
CID 25159195
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride?
The IUPAC name of bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride (CID 175016414) is bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride is CC(CCOC(=O)/C=C/C(=O)OCCC(C)N(C)C)N(C)C.Cl.
What is the InChIKey of bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride?
The InChIKey is PRUFSADMNMSEDW-USRGLUTNSA-N. The full InChI is InChI=1S/C16H30N2O4.ClH/c1-13(17(3)4)9-11-21-15(19)7-8-16(20)22-12-10-14(2)18(5)6;/h7-8,13-14H,9-12H2,1-6H3;1H/b8-7+;.
What are the key properties of bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride?
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 1.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 175016414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).