8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane

C15H20N3+ — CID 155643143

IUPAC8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane
SMILES[C-]#[N+]c1ccc(N2CC[N+]3(CCCC3)CC2)cc1
InChIInChI=1S/C15H20N3/c1-16-14-4-6-15(7-5-14)17-8-12-18(13-9-17)10-2-3-11-18/h4-7H,2-3,8-13H2/q+1
InChIKeyNOVBKZALJUAPSB-UHFFFAOYSA-N
MW242.35 g/mol
LogP2.67
Rot. Bonds1

About 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane

8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane (PubChem CID 155643143) has the molecular formula C15H20N3+ and a molecular weight of 242.35 g/mol. Its IUPAC name is 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane
PubChem CID155643143
Molecular FormulaC15H20N3+
Molecular Weight242.35 g/mol
Exact Mass242.17
IUPAC Name8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane
SMILES[C-]#[N+]c1ccc(N2CC[N+]3(CCCC3)CC2)cc1
InChIInChI=1S/C15H20N3/c1-16-14-4-6-15(7-5-14)17-8-12-18(13-9-17)10-2-3-11-18/h4-7H,2-3,8-13H2/q+1
InChIKeyNOVBKZALJUAPSB-UHFFFAOYSA-N
XLogP2.67
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The IUPAC name of 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane (CID 155643143) is 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The canonical SMILES for 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane is [C-]#[N+]c1ccc(N2CC[N+]3(CCCC3)CC2)cc1.
What is the InChIKey of 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The InChIKey is NOVBKZALJUAPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3/c1-16-14-4-6-15(7-5-14)17-8-12-18(13-9-17)10-2-3-11-18/h4-7H,2-3,8-13H2/q+1.
What are the key properties of 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane?
8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane has a molecular weight of 242.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 155643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).