disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate

C48H52N2Na2O8 — CID 160694147

IUPACdisodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate
SMILESCC(C)(CN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1)C(=O)[O-].O=C([O-])CCN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1.[Na+].[Na+]
InChIInChI=1S/C25H29NO4.C23H25NO4.2Na/c1-25(2,24(28)29)16-26-11-9-18(10-12-26)23-20-6-4-3-5-19(20)15-30-22-8-7-17(14-27)13-21(22)23;25-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-24(11-8-17)12-9-22(26)27;;/h3-8,13,27H,9-12,14-16H2,1-2H3,(H,28,29);1-6,13,25H,7-12,14-15H2,(H,26,27);;/q;;2*+1/p-2
InChIKeyRPUCSUYMKVLJCE-UHFFFAOYSA-L
MW830.93 g/mol
LogP-1.14
Rot. Bonds8

About disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate

disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate (PubChem CID 160694147) has the molecular formula C48H52N2Na2O8 and a molecular weight of 830.93 g/mol. Its IUPAC name is disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namedisodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate
PubChem CID160694147
Molecular FormulaC48H52N2Na2O8
Molecular Weight830.93 g/mol
Exact Mass830.35
IUPAC Namedisodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate
SMILESCC(C)(CN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1)C(=O)[O-].O=C([O-])CCN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1.[Na+].[Na+]
InChIInChI=1S/C25H29NO4.C23H25NO4.2Na/c1-25(2,24(28)29)16-26-11-9-18(10-12-26)23-20-6-4-3-5-19(20)15-30-22-8-7-17(14-27)13-21(22)23;25-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-24(11-8-17)12-9-22(26)27;;/h3-8,13,27H,9-12,14-16H2,1-2H3,(H,28,29);1-6,13,25H,7-12,14-15H2,(H,26,27);;/q;;2*+1/p-2
InChIKeyRPUCSUYMKVLJCE-UHFFFAOYSA-L
XLogP-1.14
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.93
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate?
The IUPAC name of disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate (CID 160694147) is disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate.
What is the SMILES notation for disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate?
The canonical SMILES for disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate is CC(C)(CN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1)C(=O)[O-].O=C([O-])CCN1CCC(=C2c3ccccc3COc3ccc(CO)cc32)CC1.[Na+].[Na+].
What is the InChIKey of disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate?
The InChIKey is RPUCSUYMKVLJCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29NO4.C23H25NO4.2Na/c1-25(2,24(28)29)16-26-11-9-18(10-12-26)23-20-6-4-3-5-19(20)15-30-22-8-7-17(14-27)13-21(22)23;25-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-24(11-8-17)12-9-22(26)27;;/h3-8,13,27H,9-12,14-16H2,1-2H3,(H,28,29);1-6,13,25H,7-12,14-15H2,(H,26,27);;/q;;2*+1/p-2.
What are the key properties of disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate?
disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate has a molecular weight of 830.93 g/mol, XLogP of -1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate is sourced from PubChem (CID 160694147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).