butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine

C40H94N6 — CID 144982784

IUPACbutane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC.CC.CC.CCC(C)C.CCCC.CCNC(CC)CN(C)C.CN1CCC(N2CCCC2)C1.CN1CCN2CCCC2C1
InChIInChI=1S/C9H18N2.C8H16N2.C8H20N2.C5H12.C4H10.3C2H6/c1-10-7-4-9(8-10)11-5-2-3-6-11;1-9-5-6-10-4-2-3-8(10)7-9;1-5-8(9-6-2)7-10(3)4;1-4-5(2)3;1-3-4-2;3*1-2/h9H,2-8H2,1H3;8H,2-7H2,1H3;8-9H,5-7H2,1-4H3;5H,4H2,1-3H3;3-4H2,1-2H3;3*1-2H3
InChIKeyWFEPGQVDPHEMTP-UHFFFAOYSA-N
MW659.23 g/mol
LogP9.06
Rot. Bonds8

About butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine

butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 144982784) has the molecular formula C40H94N6 and a molecular weight of 659.23 g/mol. Its IUPAC name is butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Namebutane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine
PubChem CID144982784
Molecular FormulaC40H94N6
Molecular Weight659.23 g/mol
Exact Mass658.75
IUPAC Namebutane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC.CC.CC.CCC(C)C.CCCC.CCNC(CC)CN(C)C.CN1CCC(N2CCCC2)C1.CN1CCN2CCCC2C1
InChIInChI=1S/C9H18N2.C8H16N2.C8H20N2.C5H12.C4H10.3C2H6/c1-10-7-4-9(8-10)11-5-2-3-6-11;1-9-5-6-10-4-2-3-8(10)7-9;1-5-8(9-6-2)7-10(3)4;1-4-5(2)3;1-3-4-2;3*1-2/h9H,2-8H2,1H3;8H,2-7H2,1H3;8-9H,5-7H2,1-4H3;5H,4H2,1-3H3;3-4H2,1-2H3;3*1-2H3
InChIKeyWFEPGQVDPHEMTP-UHFFFAOYSA-N
XLogP9.06
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.23
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine (CID 144982784) is butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine is CC.CC.CC.CCC(C)C.CCCC.CCNC(CC)CN(C)C.CN1CCC(N2CCCC2)C1.CN1CCN2CCCC2C1.
What is the InChIKey of butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is WFEPGQVDPHEMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.C8H16N2.C8H20N2.C5H12.C4H10.3C2H6/c1-10-7-4-9(8-10)11-5-2-3-6-11;1-9-5-6-10-4-2-3-8(10)7-9;1-5-8(9-6-2)7-10(3)4;1-4-5(2)3;1-3-4-2;3*1-2/h9H,2-8H2,1H3;8H,2-7H2,1H3;8-9H,5-7H2,1-4H3;5H,4H2,1-3H3;3-4H2,1-2H3;3*1-2H3.
What are the key properties of butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine?
butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 659.23 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 144982784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).