bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine

C30H52N2O8 — CID 6442370

IUPACbis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine
SMILESCCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H44N2.2C4H4O4/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4;2*5-3(6)1-2-4(7)8/h5-20H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWWCRKTZNNINNOT-LVEZLNDCSA-N
MW568.75 g/mol
LogP4.99
Rot. Bonds14

About bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine

bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine (PubChem CID 6442370) has the molecular formula C30H52N2O8 and a molecular weight of 568.75 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine
PubChem CID6442370
Molecular FormulaC30H52N2O8
Molecular Weight568.75 g/mol
Exact Mass568.37
IUPAC Namebis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine
SMILESCCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H44N2.2C4H4O4/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4;2*5-3(6)1-2-4(7)8/h5-20H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWWCRKTZNNINNOT-LVEZLNDCSA-N
XLogP4.99
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.75
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine?
The IUPAC name of bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine (CID 6442370) is bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine is CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine?
The InChIKey is WWCRKTZNNINNOT-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H44N2.2C4H4O4/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4;2*5-3(6)1-2-4(7)8/h5-20H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine?
bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine has a molecular weight of 568.75 g/mol, XLogP of 4.99, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 6442370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).