20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane

C29H44N+ — CID 70790220

IUPAC20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane
SMILESC[N+]1(C)CC2(CC3(CC4(CC5(CC6(CC7(CC8(CC9(CCC9)C8)C7)C6)C5)C4)C3)C2)C1
InChIInChI=1S/C29H44N/c1-30(2)20-29(21-30)18-28(19-29)16-27(17-28)14-26(15-27)12-25(13-26)10-24(11-25)8-23(9-24)6-22(7-23)4-3-5-22/h3-21H2,1-2H3/q+1
InChIKeyOUOQFKSMEDGPND-UHFFFAOYSA-N
MW406.68 g/mol
LogP6.71
Rot. Bonds

About 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane

20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane (PubChem CID 70790220) has the molecular formula C29H44N+ and a molecular weight of 406.68 g/mol. Its IUPAC name is 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane.

Molecular Properties

Compound Name20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane
PubChem CID70790220
Molecular FormulaC29H44N+
Molecular Weight406.68 g/mol
Exact Mass406.35
IUPAC Name20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane
SMILESC[N+]1(C)CC2(CC3(CC4(CC5(CC6(CC7(CC8(CC9(CCC9)C8)C7)C6)C5)C4)C3)C2)C1
InChIInChI=1S/C29H44N/c1-30(2)20-29(21-30)18-28(19-29)16-27(17-28)14-26(15-27)12-25(13-26)10-24(11-25)8-23(9-24)6-22(7-23)4-3-5-22/h3-21H2,1-2H3/q+1
InChIKeyOUOQFKSMEDGPND-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane?
The IUPAC name of 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane (CID 70790220) is 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane.
What is the SMILES notation for 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane?
The canonical SMILES for 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane is C[N+]1(C)CC2(CC3(CC4(CC5(CC6(CC7(CC8(CC9(CCC9)C8)C7)C6)C5)C4)C3)C2)C1.
What is the InChIKey of 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane?
The InChIKey is OUOQFKSMEDGPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N/c1-30(2)20-29(21-30)18-28(19-29)16-27(17-28)14-26(15-27)12-25(13-26)10-24(11-25)8-23(9-24)6-22(7-23)4-3-5-22/h3-21H2,1-2H3/q+1.
What are the key properties of 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane?
20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane has a molecular weight of 406.68 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-20-azoniaoctaspiro[3.1.1.1.1.1.1.1.318.116.114.112.110.18.16.14]octacosane is sourced from PubChem (CID 70790220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).