bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride

C34H54Cl2N2O4 — CID 3079362

IUPACbis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride
SMILESCC(CCC1CC2CCCCC2N1C)OC(=O)c1ccc(C(=O)OC(C)CCC2CC3CCCCC3N2C)cc1.Cl.Cl
InChIInChI=1S/C34H52N2O4.2ClH/c1-23(13-19-29-21-27-9-5-7-11-31(27)35(29)3)39-33(37)25-15-17-26(18-16-25)34(38)40-24(2)14-20-30-22-28-10-6-8-12-32(28)36(30)4;;/h15-18,23-24,27-32H,5-14,19-22H2,1-4H3;2*1H
InChIKeyHWZSNVVHOKSWGE-UHFFFAOYSA-N
MW625.72 g/mol
LogP7.71
Rot. Bonds10

About bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride

bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride (PubChem CID 3079362) has the molecular formula C34H54Cl2N2O4 and a molecular weight of 625.72 g/mol. Its IUPAC name is bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namebis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride
PubChem CID3079362
Molecular FormulaC34H54Cl2N2O4
Molecular Weight625.72 g/mol
Exact Mass624.35
IUPAC Namebis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride
SMILESCC(CCC1CC2CCCCC2N1C)OC(=O)c1ccc(C(=O)OC(C)CCC2CC3CCCCC3N2C)cc1.Cl.Cl
InChIInChI=1S/C34H52N2O4.2ClH/c1-23(13-19-29-21-27-9-5-7-11-31(27)35(29)3)39-33(37)25-15-17-26(18-16-25)34(38)40-24(2)14-20-30-22-28-10-6-8-12-32(28)36(30)4;;/h15-18,23-24,27-32H,5-14,19-22H2,1-4H3;2*1H
InChIKeyHWZSNVVHOKSWGE-UHFFFAOYSA-N
XLogP7.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride?
The IUPAC name of bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride (CID 3079362) is bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride.
What is the SMILES notation for bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride?
The canonical SMILES for bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride is CC(CCC1CC2CCCCC2N1C)OC(=O)c1ccc(C(=O)OC(C)CCC2CC3CCCCC3N2C)cc1.Cl.Cl.
What is the InChIKey of bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride?
The InChIKey is HWZSNVVHOKSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4.2ClH/c1-23(13-19-29-21-27-9-5-7-11-31(27)35(29)3)39-33(37)25-15-17-26(18-16-25)34(38)40-24(2)14-20-30-22-28-10-6-8-12-32(28)36(30)4;;/h15-18,23-24,27-32H,5-14,19-22H2,1-4H3;2*1H.
What are the key properties of bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride?
bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride has a molecular weight of 625.72 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,4-dicarboxylate;dihydrochloride is sourced from PubChem (CID 3079362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).