2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane

C35H70N2 — CID 122414899

IUPAC2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane
SMILESCCCCCN1C(C)(C)CCC(CCCC(C)C2CCC(C)(C)N(CCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C35H70N2/c1-12-14-16-25-36-32(4,5)23-21-30(27-34(36,8)9)20-18-19-29(3)31-22-24-33(6,7)37(26-17-15-13-2)35(10,11)28-31/h29-31H,12-28H2,1-11H3
InChIKeyMRMFTEMTVKXZHF-UHFFFAOYSA-N
MW518.96 g/mol
LogP10.49
Rot. Bonds13

About 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane

2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane (PubChem CID 122414899) has the molecular formula C35H70N2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane.

Molecular Properties

Compound Name2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane
PubChem CID122414899
Molecular FormulaC35H70N2
Molecular Weight518.96 g/mol
Exact Mass518.55
IUPAC Name2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane
SMILESCCCCCN1C(C)(C)CCC(CCCC(C)C2CCC(C)(C)N(CCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C35H70N2/c1-12-14-16-25-36-32(4,5)23-21-30(27-34(36,8)9)20-18-19-29(3)31-22-24-33(6,7)37(26-17-15-13-2)35(10,11)28-31/h29-31H,12-28H2,1-11H3
InChIKeyMRMFTEMTVKXZHF-UHFFFAOYSA-N
XLogP10.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane?
The IUPAC name of 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane (CID 122414899) is 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane.
What is the SMILES notation for 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane?
The canonical SMILES for 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane is CCCCCN1C(C)(C)CCC(CCCC(C)C2CCC(C)(C)N(CCCCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane?
The InChIKey is MRMFTEMTVKXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2/c1-12-14-16-25-36-32(4,5)23-21-30(27-34(36,8)9)20-18-19-29(3)31-22-24-33(6,7)37(26-17-15-13-2)35(10,11)28-31/h29-31H,12-28H2,1-11H3.
What are the key properties of 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane?
2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane has a molecular weight of 518.96 g/mol, XLogP of 10.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane is sourced from PubChem (CID 122414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).