N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine

C13H27N2+ — CID 89458388

IUPACN,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine
SMILESCC(C)NC1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C13H27N2/c1-10(2)14-12-7-9-15(11(3)4)8-5-6-13(12)15/h10-14H,5-9H2,1-4H3/q+1
InChIKeyASBBJHBMXKZGHT-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.14
Rot. Bonds3

About N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine

N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine (PubChem CID 89458388) has the molecular formula C13H27N2+ and a molecular weight of 211.37 g/mol. Its IUPAC name is N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine.

Molecular Properties

Compound NameN,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine
PubChem CID89458388
Molecular FormulaC13H27N2+
Molecular Weight211.37 g/mol
Exact Mass211.22
IUPAC NameN,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine
SMILESCC(C)NC1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C13H27N2/c1-10(2)14-12-7-9-15(11(3)4)8-5-6-13(12)15/h10-14H,5-9H2,1-4H3/q+1
InChIKeyASBBJHBMXKZGHT-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine?
The IUPAC name of N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine (CID 89458388) is N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine.
What is the SMILES notation for N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine?
The canonical SMILES for N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine is CC(C)NC1CC[N+]2(C(C)C)CCCC12.
What is the InChIKey of N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine?
The InChIKey is ASBBJHBMXKZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2/c1-10(2)14-12-7-9-15(11(3)4)8-5-6-13(12)15/h10-14H,5-9H2,1-4H3/q+1.
What are the key properties of N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine?
N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine has a molecular weight of 211.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-di(propan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-amine is sourced from PubChem (CID 89458388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).