3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine

C34H68N2 — CID 170065246

IUPAC3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
SMILESCCCCCCCC(CCCCC)NC1CCC2(CC1)CCN(CC(CCCC)CCCCC)CC2
InChIInChI=1S/C34H68N2/c1-5-9-13-14-17-21-32(20-16-11-7-3)35-33-22-24-34(25-23-33)26-28-36(29-27-34)30-31(18-12-8-4)19-15-10-6-2/h31-33,35H,5-30H2,1-4H3
InChIKeyLIVKMRICJGXQDT-UHFFFAOYSA-N
MW504.93 g/mol
LogP10.30
Rot. Bonds21

About 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine

3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine (PubChem CID 170065246) has the molecular formula C34H68N2 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
PubChem CID170065246
Molecular FormulaC34H68N2
Molecular Weight504.93 g/mol
Exact Mass504.54
IUPAC Name3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
SMILESCCCCCCCC(CCCCC)NC1CCC2(CC1)CCN(CC(CCCC)CCCCC)CC2
InChIInChI=1S/C34H68N2/c1-5-9-13-14-17-21-32(20-16-11-7-3)35-33-22-24-34(25-23-33)26-28-36(29-27-34)30-31(18-12-8-4)19-15-10-6-2/h31-33,35H,5-30H2,1-4H3
InChIKeyLIVKMRICJGXQDT-UHFFFAOYSA-N
XLogP10.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
CID 166678575
N-octan-2-ylspiro[4.5]decan-8-amine
CID 114817417
N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine
CID 167191605
4-(5-hexylundecyl)-1-(2-propylhexyl)piperidine
CID 166733134
N-decan-4-ylcyclohexanamine
CID 175237913
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
1-methyl-N-octan-4-ylpiperidin-4-amine
CID 103776296
N-[3-[[1-(2-hexyloctyl)piperidin-4-yl]methoxy]propyl]decan-3-amine
CID 170064981
2-N-cyclopropyloctane-1,2-diamine
CID 62069624
2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane
CID 166800842
5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
CID 170063110
9-methyl-3-(2-methylhexyl)-3,9-diazaspiro[5.5]undecane
CID 170250361

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine (CID 170065246) is 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine is CCCCCCCC(CCCCC)NC1CCC2(CC1)CCN(CC(CCCC)CCCCC)CC2.
What is the InChIKey of 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is LIVKMRICJGXQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2/c1-5-9-13-14-17-21-32(20-16-11-7-3)35-33-22-24-34(25-23-33)26-28-36(29-27-34)30-31(18-12-8-4)19-15-10-6-2/h31-33,35H,5-30H2,1-4H3.
What are the key properties of 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine?
3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 504.93 g/mol, XLogP of 10.30, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 170065246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).