N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride

C42H103ClNO9- — CID 159884591

About N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride

N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride (PubChem CID 159884591) has the molecular formula C42H103ClNO9- and a molecular weight of 801.74 g/mol. Its IUPAC name is N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride.

Molecular Properties

• Compound Name: N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride
• PubChem CID: 159884591
• Molecular Formula: C42H103ClNO9-
• Molecular Weight: 801.74 g/mol
• Exact Mass: 800.73
• IUPAC Name: N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.CN(C)C.[Cl-]
• InChI: InChI=1S/C8H16O3.2C8H16O2.C7H14O2.C3H9N.8CH4.ClH/c1-4-8(2,3)7(10)11-6-5-9;2*1-5-8(3,4)7(9)10-6-2;1-5-7(2,3)6(8)9-4;1-4(2)3;;;;;;;;;/h9H,4-6H2,1-3H3;2*5-6H2,1-4H3;5H2,1-4H3;1-3H3;8*1H4;1H/p-1
• InChIKey: QVBAIZWVZPOAGW-UHFFFAOYSA-M
• XLogP: 8.80
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.74
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride?

The IUPAC name of N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride (CID 159884591) is N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride.

What is the SMILES notation for N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride?

The canonical SMILES for N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.CN(C)C.[Cl-].

What is the InChIKey of N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride?

The InChIKey is QVBAIZWVZPOAGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3.2C8H16O2.C7H14O2.C3H9N.8CH4.ClH/c1-4-8(2,3)7(10)11-6-5-9;2*1-5-8(3,4)7(9)10-6-2;1-5-7(2,3)6(8)9-4;1-4(2)3;;;;;;;;;/h9H,4-6H2,1-3H3;2*5-6H2,1-4H3;5H2,1-4H3;1-3H3;8*1H4;1H/p-1.

What are the key properties of N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride?

N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride has a molecular weight of 801.74 g/mol, XLogP of 8.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride is sourced from PubChem (CID 159884591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).