calcium;hydride;4-pentyl-2,3-dihydropyridine

C10H19CaN — CID 173418730

IUPACcalcium;hydride;4-pentyl-2,3-dihydropyridine
SMILESCCCCCC1=CC=NCC1.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H17N.Ca.2H/c1-2-3-4-5-10-6-8-11-9-7-10;;;/h6,8H,2-5,7,9H2,1H3;;;/q;+2;2*-1
InChIKeyXWFRQWPHOUXGKR-UHFFFAOYSA-N
MW193.35 g/mol
LogP2.81
Rot. Bonds4

About calcium;hydride;4-pentyl-2,3-dihydropyridine

calcium;hydride;4-pentyl-2,3-dihydropyridine (PubChem CID 173418730) has the molecular formula C10H19CaN and a molecular weight of 193.35 g/mol. Its IUPAC name is calcium;hydride;4-pentyl-2,3-dihydropyridine.

Molecular Properties

Compound Namecalcium;hydride;4-pentyl-2,3-dihydropyridine
PubChem CID173418730
Molecular FormulaC10H19CaN
Molecular Weight193.35 g/mol
Exact Mass193.11
IUPAC Namecalcium;hydride;4-pentyl-2,3-dihydropyridine
SMILESCCCCCC1=CC=NCC1.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H17N.Ca.2H/c1-2-3-4-5-10-6-8-11-9-7-10;;;/h6,8H,2-5,7,9H2,1H3;;;/q;+2;2*-1
InChIKeyXWFRQWPHOUXGKR-UHFFFAOYSA-N
XLogP2.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydropyridin-4-yl)-N-methylpropan-1-amine
CID 123947708
4-pentylcyclohex-3-en-1-one
CID 15219552
1-pentylcyclopropene
CID 159067584
methane;1-methyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 143415322
1-hexylcyclobutene
CID 86205685
4-dodecylcyclohex-3-en-1-one
CID 83262280
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 19005447
3-nonadecylcyclohex-2-en-1-one
CID 71332898
3-dodecylcyclohept-2-en-1-one
CID 107382706
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-pentyl-2,3-dihydropyridine?
The IUPAC name of calcium;hydride;4-pentyl-2,3-dihydropyridine (CID 173418730) is calcium;hydride;4-pentyl-2,3-dihydropyridine.
What is the SMILES notation for calcium;hydride;4-pentyl-2,3-dihydropyridine?
The canonical SMILES for calcium;hydride;4-pentyl-2,3-dihydropyridine is CCCCCC1=CC=NCC1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-pentyl-2,3-dihydropyridine?
The InChIKey is XWFRQWPHOUXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.Ca.2H/c1-2-3-4-5-10-6-8-11-9-7-10;;;/h6,8H,2-5,7,9H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-pentyl-2,3-dihydropyridine?
calcium;hydride;4-pentyl-2,3-dihydropyridine has a molecular weight of 193.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-pentyl-2,3-dihydropyridine is sourced from PubChem (CID 173418730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).