1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine

C36H78N6 — CID 160739172

IUPAC1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1
InChIInChI=1S/C7H15N.4C6H13N.C5H11N/c1-8-6-4-2-3-5-7-8;4*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-7H2,1H3;4*2-6H2,1H3;2-5H2,1H3
InChIKeyRVIQQCQGLMEUHQ-UHFFFAOYSA-N
MW595.06 g/mol
LogP6.61
Rot. Bonds

About 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine

1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine (PubChem CID 160739172) has the molecular formula C36H78N6 and a molecular weight of 595.06 g/mol. Its IUPAC name is 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine.

Molecular Properties

Compound Name1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
PubChem CID160739172
Molecular FormulaC36H78N6
Molecular Weight595.06 g/mol
Exact Mass594.63
IUPAC Name1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1
InChIInChI=1S/C7H15N.4C6H13N.C5H11N/c1-8-6-4-2-3-5-7-8;4*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-7H2,1H3;4*2-6H2,1H3;2-5H2,1H3
InChIKeyRVIQQCQGLMEUHQ-UHFFFAOYSA-N
XLogP6.61
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Methylazepane;tris(1-methylpiperidine)
CID 123602809
1-Tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
CID 157194330
5-[Diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158261578
Methane;1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
CID 158388215
1-Ethyl-4-methylpiperazine;tris(1-ethylpiperidine);1-ethylpyrrolidine;methane
CID 158587608
N-ethyl-N-methylethanamine;N-methanidyl-N-methylethanamine;N-methanidyl-N-methylpropan-1-amine;1-methylazepane;1-methylpiperidine;1-methylpyrrolidine;tris(yttrium)
CID 158691210
1,1-Diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158691923
Methane;1-methylazepane;1-methylazetidine;tris(1-methylpiperidine);1-methylpyrrolidine
CID 158830181
1-Methylazepane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 159398994
Tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 159892497
1-Methylazepane;tris(1-methylpiperidine);1-methylpyrrolidine
CID 159900388
Methane;1-methylazepane;1-methylazetidine;tris(1-methylpiperidine);1-methylpyrrolidine
CID 160736129

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine?
The IUPAC name of 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine (CID 160739172) is 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine.
What is the SMILES notation for 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine?
The canonical SMILES for 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine is CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.
What is the InChIKey of 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine?
The InChIKey is RVIQQCQGLMEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.4C6H13N.C5H11N/c1-8-6-4-2-3-5-7-8;4*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-7H2,1H3;4*2-6H2,1H3;2-5H2,1H3.
What are the key properties of 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine?
1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine has a molecular weight of 595.06 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine is sourced from PubChem (CID 160739172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).