1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)

C39H83N5 — CID 161251219

IUPAC1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)
SMILESCC(C)N1CCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1
InChIInChI=1S/C9H19N.3C8H17N.C6H13N/c1-9(2)10-7-5-3-4-6-8-10;3*1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-7/h9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyVBHHYQIJZKBTIS-UHFFFAOYSA-N
MW622.13 g/mol
LogP9.01
Rot. Bonds5

About 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)

1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine) (PubChem CID 161251219) has the molecular formula C39H83N5 and a molecular weight of 622.13 g/mol. Its IUPAC name is 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine).

Molecular Properties

Compound Name1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)
PubChem CID161251219
Molecular FormulaC39H83N5
Molecular Weight622.13 g/mol
Exact Mass621.66
IUPAC Name1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)
SMILESCC(C)N1CCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1
InChIInChI=1S/C9H19N.3C8H17N.C6H13N/c1-9(2)10-7-5-3-4-6-8-10;3*1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-7/h9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyVBHHYQIJZKBTIS-UHFFFAOYSA-N
XLogP9.01
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.13
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)?
The IUPAC name of 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine) (CID 161251219) is 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine).
What is the SMILES notation for 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)?
The canonical SMILES for 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine) is CC(C)N1CCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.
What is the InChIKey of 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)?
The InChIKey is VBHHYQIJZKBTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.3C8H17N.C6H13N/c1-9(2)10-7-5-3-4-6-8-10;3*1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-7/h9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine)?
1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine) has a molecular weight of 622.13 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazepane;1-propan-2-ylazetidine;tris(1-propan-2-ylpiperidine) is sourced from PubChem (CID 161251219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).