azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol

C59H160N12O13 — CID 158089659

About azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol

azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol (PubChem CID 158089659) has the molecular formula C59H160N12O13 and a molecular weight of 1246.00 g/mol. Its IUPAC name is azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol.

Molecular Properties

• Compound Name: azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol
• PubChem CID: 158089659
• Molecular Formula: C59H160N12O13
• Molecular Weight: 1246.00 g/mol
• Exact Mass: 1245.22
• IUPAC Name: azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol
• SMILES: C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC.CC.CC.CC(=O)N1CCCCC1.CC(C)C.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CN.CN.CN.CN.CN.CN.CN.CN.N.N.N
• InChI: InChI=1S/C8H10.C7H13NO.2C5H12.C4H10.C3H8O.4C2H6.8CH5N.11CH2O.3H3N/c1-2-8-6-4-3-5-7-8;1-7(9)8-5-3-2-4-6-8;2*1-4-5(2)3;1-4(2)3;1-3(2)4;23*1-2;;;/h3-7H,2H2,1H3;2-6H2,1H3;2*5H,4H2,1-3H3;4H,1-3H3;3-4H,1-2H3;4*1-2H3;8*2H2,1H3;11*1H2;3*1H3
• InChIKey: KOEPOGWEKFONJV-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 541.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.00
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol?

The IUPAC name of azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol (CID 158089659) is azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol.

What is the SMILES notation for azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol?

The canonical SMILES for azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol is C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC.CC.CC.CC(=O)N1CCCCC1.CC(C)C.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CN.CN.CN.CN.CN.CN.CN.CN.N.N.N.

What is the InChIKey of azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol?

The InChIKey is KOEPOGWEKFONJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H13NO.2C5H12.C4H10.C3H8O.4C2H6.8CH5N.11CH2O.3H3N/c1-2-8-6-4-3-5-7-8;1-7(9)8-5-3-2-4-6-8;2*1-4-5(2)3;1-4(2)3;1-3(2)4;23*1-2;;;/h3-7H,2H2,1H3;2-6H2,1H3;2*5H,4H2,1-3H3;4H,1-3H3;3-4H,1-2H3;4*1-2H3;8*2H2,1H3;11*1H2;3*1H3.

What are the key properties of azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol?

azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol has a molecular weight of 1246.00 g/mol, XLogP of 8.58, 3 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol is sourced from PubChem (CID 158089659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).