tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine

C28H39N3O12 — CID 6448109

IUPACtris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H27N3.3C4H4O4/c1-17(2)10-9-16(15-7-5-4-6-8-15)19-13-11-18(3)12-14-19;3*5-3(6)1-2-4(7)8/h4-8,16H,9-14H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+
InChIKeyXVSKFTGEDVVSQO-LDFLFNBESA-N
MW609.63 g/mol
LogP1.06
Rot. Bonds11

About tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine

tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine (PubChem CID 6448109) has the molecular formula C28H39N3O12 and a molecular weight of 609.63 g/mol. Its IUPAC name is tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine.

Molecular Properties

Compound Nametris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine
PubChem CID6448109
Molecular FormulaC28H39N3O12
Molecular Weight609.63 g/mol
Exact Mass609.25
IUPAC Nametris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H27N3.3C4H4O4/c1-17(2)10-9-16(15-7-5-4-6-8-15)19-13-11-18(3)12-14-19;3*5-3(6)1-2-4(7)8/h4-8,16H,9-14H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+
InChIKeyXVSKFTGEDVVSQO-LDFLFNBESA-N
XLogP1.06
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine?
The IUPAC name of tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine (CID 6448109) is tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine.
What is the SMILES notation for tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine?
The canonical SMILES for tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine is CN(C)CCC(c1ccccc1)N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine?
The InChIKey is XVSKFTGEDVVSQO-LDFLFNBESA-N. The full InChI is InChI=1S/C16H27N3.3C4H4O4/c1-17(2)10-9-16(15-7-5-4-6-8-15)19-13-11-18(3)12-14-19;3*5-3(6)1-2-4(7)8/h4-8,16H,9-14H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+.
What are the key properties of tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine?
tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine has a molecular weight of 609.63 g/mol, XLogP of 1.06, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-but-2-enedioic acid);N,N-dimethyl-3-(4-methylpiperazin-1-yl)-3-phenylpropan-1-amine is sourced from PubChem (CID 6448109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).