2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane

C44H102N2S — CID 90912834

About 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane

2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane (PubChem CID 90912834) has the molecular formula C44H102N2S and a molecular weight of 691.38 g/mol. Its IUPAC name is 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane.

Molecular Properties

• Compound Name: 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane
• PubChem CID: 90912834
• Molecular Formula: C44H102N2S
• Molecular Weight: 691.38 g/mol
• Exact Mass: 690.78
• IUPAC Name: 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane
• SMILES: CC(C)(C)C.CCCC(C)C.CCCCCCCC(C)C.CCCCCCCSCCC.CCCN(C)CCC.CCCNCCC
• InChI: InChI=1S/C10H22S.C10H22.C7H17N.C6H15N.C6H14.C5H12/c1-3-5-6-7-8-10-11-9-4-2;1-4-5-6-7-8-9-10(2)3;1-4-6-8(3)7-5-2;1-3-5-7-6-4-2;1-4-5-6(2)3;1-5(2,3)4/h3-10H2,1-2H3;10H,4-9H2,1-3H3;4-7H2,1-3H3;7H,3-6H2,1-2H3;6H,4-5H2,1-3H3;1-4H3
• InChIKey: WCZLJCXRZBMWLE-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.38
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane?

The IUPAC name of 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane (CID 90912834) is 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane.

What is the SMILES notation for 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane?

The canonical SMILES for 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane is CC(C)(C)C.CCCC(C)C.CCCCCCCC(C)C.CCCCCCCSCCC.CCCN(C)CCC.CCCNCCC.

What is the InChIKey of 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane?

The InChIKey is WCZLJCXRZBMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S.C10H22.C7H17N.C6H15N.C6H14.C5H12/c1-3-5-6-7-8-10-11-9-4-2;1-4-5-6-7-8-9-10(2)3;1-4-6-8(3)7-5-2;1-3-5-7-6-4-2;1-4-5-6(2)3;1-5(2,3)4/h3-10H2,1-2H3;10H,4-9H2,1-3H3;4-7H2,1-3H3;7H,3-6H2,1-2H3;6H,4-5H2,1-3H3;1-4H3.

What are the key properties of 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane?

2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane has a molecular weight of 691.38 g/mol, XLogP of 15.73, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;2-methylnonane;2-methylpentane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylheptane is sourced from PubChem (CID 90912834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).