3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium

C22H29N2+ — CID 174338457

IUPAC3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium
SMILESCC(C)c1ccnc(C2CC2[n+]2cc(C(C)C)cc(C3CC3)c2)c1
InChIInChI=1S/C22H29N2/c1-14(2)17-7-8-23-21(10-17)20-11-22(20)24-12-18(15(3)4)9-19(13-24)16-5-6-16/h7-10,12-16,20,22H,5-6,11H2,1-4H3/q+1
InChIKeyBQDPLKIYZIHXAO-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.22
Rot. Bonds5

About 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium

3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium (PubChem CID 174338457) has the molecular formula C22H29N2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium.

Molecular Properties

Compound Name3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium
PubChem CID174338457
Molecular FormulaC22H29N2+
Molecular Weight321.49 g/mol
Exact Mass321.23
IUPAC Name3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium
SMILESCC(C)c1ccnc(C2CC2[n+]2cc(C(C)C)cc(C3CC3)c2)c1
InChIInChI=1S/C22H29N2/c1-14(2)17-7-8-23-21(10-17)20-11-22(20)24-12-18(15(3)4)9-19(13-24)16-5-6-16/h7-10,12-16,20,22H,5-6,11H2,1-4H3/q+1
InChIKeyBQDPLKIYZIHXAO-UHFFFAOYSA-N
XLogP5.22
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium?
The IUPAC name of 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium (CID 174338457) is 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium.
What is the SMILES notation for 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium?
The canonical SMILES for 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium is CC(C)c1ccnc(C2CC2[n+]2cc(C(C)C)cc(C3CC3)c2)c1.
What is the InChIKey of 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium?
The InChIKey is BQDPLKIYZIHXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2/c1-14(2)17-7-8-23-21(10-17)20-11-22(20)24-12-18(15(3)4)9-19(13-24)16-5-6-16/h7-10,12-16,20,22H,5-6,11H2,1-4H3/q+1.
What are the key properties of 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium?
3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium has a molecular weight of 321.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-propan-2-yl-1-[2-(4-propan-2-yl-2-pyridinyl)cyclopropyl]pyridin-1-ium is sourced from PubChem (CID 174338457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).