16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane

C50H97N — CID 167036794

IUPAC16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane
SMILESC=C1CCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CC(CCCCCC)C(CCC)CCCCC(C)CC1
InChIInChI=1S/C50H97N/c1-8-12-14-16-19-24-34-48-40-39-47(7)31-22-18-17-20-28-42-51(41-11-4)43-29-21-23-32-45(5)37-38-46(6)33-26-27-35-49(30-10-3)50(44-48)36-25-15-13-9-2/h46,48-50H,5,7-44H2,1-4,6H3
InChIKeyNXNNYMWUECAECF-UHFFFAOYSA-N
MW712.33 g/mol
LogP17.24
Rot. Bonds16

About 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane

16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane (PubChem CID 167036794) has the molecular formula C50H97N and a molecular weight of 712.33 g/mol. Its IUPAC name is 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane.

Molecular Properties

Compound Name16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane
PubChem CID167036794
Molecular FormulaC50H97N
Molecular Weight712.33 g/mol
Exact Mass711.76
IUPAC Name16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane
SMILESC=C1CCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CC(CCCCCC)C(CCC)CCCCC(C)CC1
InChIInChI=1S/C50H97N/c1-8-12-14-16-19-24-34-48-40-39-47(7)31-22-18-17-20-28-42-51(41-11-4)43-29-21-23-32-45(5)37-38-46(6)33-26-27-35-49(30-10-3)50(44-48)36-25-15-13-9-2/h46,48-50H,5,7-44H2,1-4,6H3
InChIKeyNXNNYMWUECAECF-UHFFFAOYSA-N
XLogP17.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.33
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane?
The IUPAC name of 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane (CID 167036794) is 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane.
What is the SMILES notation for 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane?
The canonical SMILES for 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane is C=C1CCCCCN(CCC)CCCCCCCC(=C)CCC(CCCCCCCC)CC(CCCCCC)C(CCC)CCCCC(C)CC1.
What is the InChIKey of 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane?
The InChIKey is NXNNYMWUECAECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97N/c1-8-12-14-16-19-24-34-48-40-39-47(7)31-22-18-17-20-28-42-51(41-11-4)43-29-21-23-32-45(5)37-38-46(6)33-26-27-35-49(30-10-3)50(44-48)36-25-15-13-9-2/h46,48-50H,5,7-44H2,1-4,6H3.
What are the key properties of 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane?
16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane has a molecular weight of 712.33 g/mol, XLogP of 17.24, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane is sourced from PubChem (CID 167036794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).