(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine

C7H13N2+ — CID 70067852

IUPAC(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine
SMILESN[N@+]12C=CC[C@@H]1CCC2
InChIInChI=1S/C7H13N2/c8-9-5-1-3-7(9)4-2-6-9/h1,5,7H,2-4,6,8H2/q+1/t7-,9+/m1/s1
InChIKeyOYEPWJCDLWYYEP-APPZFPTMSA-N
MW125.19 g/mol
LogP0.76
Rot. Bonds

About (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine

(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine (PubChem CID 70067852) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine.

Molecular Properties

Compound Name(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine
PubChem CID70067852
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine
SMILESN[N@+]12C=CC[C@@H]1CCC2
InChIInChI=1S/C7H13N2/c8-9-5-1-3-7(9)4-2-6-9/h1,5,7H,2-4,6,8H2/q+1/t7-,9+/m1/s1
InChIKeyOYEPWJCDLWYYEP-APPZFPTMSA-N
XLogP0.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine?
The IUPAC name of (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine (CID 70067852) is (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine.
What is the SMILES notation for (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine?
The canonical SMILES for (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine is N[N@+]12C=CC[C@@H]1CCC2.
What is the InChIKey of (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine?
The InChIKey is OYEPWJCDLWYYEP-APPZFPTMSA-N. The full InChI is InChI=1S/C7H13N2/c8-9-5-1-3-7(9)4-2-6-9/h1,5,7H,2-4,6,8H2/q+1/t7-,9+/m1/s1.
What are the key properties of (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine?
(4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine has a molecular weight of 125.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-2,3,7,8-tetrahydro-1H-pyrrolizin-4-ium-4-amine is sourced from PubChem (CID 70067852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).