(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium

C11H20N+ — CID 89365642

IUPAC(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium
SMILESCC(C)C1C=C[N+](C)=CC[C@H]1C
InChIInChI=1S/C11H20N/c1-9(2)11-6-8-12(4)7-5-10(11)3/h6-11H,5H2,1-4H3/q+1/t10-,11?/m1/s1
InChIKeyBHPOWZKNIMSTRP-NFJWQWPMSA-N
MW166.29 g/mol
LogP2.53
Rot. Bonds1

About (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium

(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium (PubChem CID 89365642) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium.

Molecular Properties

Compound Name(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium
PubChem CID89365642
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium
SMILESCC(C)C1C=C[N+](C)=CC[C@H]1C
InChIInChI=1S/C11H20N/c1-9(2)11-6-8-12(4)7-5-10(11)3/h6-11H,5H2,1-4H3/q+1/t10-,11?/m1/s1
InChIKeyBHPOWZKNIMSTRP-NFJWQWPMSA-N
XLogP2.53
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium?
The IUPAC name of (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium (CID 89365642) is (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium.
What is the SMILES notation for (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium?
The canonical SMILES for (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium is CC(C)C1C=C[N+](C)=CC[C@H]1C.
What is the InChIKey of (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium?
The InChIKey is BHPOWZKNIMSTRP-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H20N/c1-9(2)11-6-8-12(4)7-5-10(11)3/h6-11H,5H2,1-4H3/q+1/t10-,11?/m1/s1.
What are the key properties of (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium?
(4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium has a molecular weight of 166.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,4-dimethyl-5-propan-2-yl-4,5-dihydro-3H-azepin-1-ium is sourced from PubChem (CID 89365642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).